Molecule Details

WIL-LEE-364b6ea8-16 View Submission
CC(=O)S(=O)(=O)CCC(=O)NC(=O)C(=O)c1ccccc1
Molecular Properties
SMILES:
CC(=O)S(=O)(=O)CCC(=O)NC(=O)C(=O)c1ccccc1
MW: 311.315
Fraction sp3: 0.23
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 114.45
cLogP: -0.1365
Covalent Warhead: ✔️
Covalent Fragment: ✗

acyclic_imide

alpha_dicarbonyl

thioester

diketo group

thioester

Thiocarboxylic acids and their derivatives

α-Diketones

Filter41_12_dicarbonyl

1,2-dicarbonyl not in ring

Ketone

Long aliphatic chain

Oxalyl

reactive_carbonyls

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC(=O)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-1
0.265

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.254

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.250

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.250

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.250

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CCOC(=O)/C(=C/c1cccc(OC)c1)C(=O)c1ccccc1

DAV-IMP-59dd6621-3
0.250

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.238

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.233

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.232

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COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.231

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.227

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.226

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.225

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.222

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CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.222

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.221

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COC(=O)c1cccc(NS(C)(=O)=O)c1

AAR-POS-0daf6b7e-31
0.221

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COC(=O)c1cccc(NS(C)(=O)=O)c1

MAK-UNK-6435e6c2-7
0.221

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.221

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.217

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

CHR-SOS-7098f804-6
0.217

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.217

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.216

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.216

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CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.215

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.214

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CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.213

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.212

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CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1

TAM-UNI-c140e31a-10
0.212

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CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.211

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CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.211

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.211

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CCC(=O)NC[C@@H]1C[C@H]1c1ccccc1

ANT-OPE-6a16a9ad-1
0.208

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.208

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.208

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CC(C)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-2
0.208

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.208

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.208

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CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1

GIA-UNK-d2defdc3-4
0.207

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O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1

GIA-UNK-d2defdc3-7
0.207

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.206

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CC(=O)NC(CCC(=O)NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-72
0.205

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.205

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.205

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COCc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1

MAR-TRE-fd17a9b8-52
0.205

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COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.205

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.205

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O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1

TAT-ENA-80bfd3e5-11
0.205

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.205

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O=C(/C=C/c1ccccc1)c1ccccc1

DAV-IMP-59dd6621-12
0.203

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.203

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.203

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.203

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.203

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.203

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O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1

AAR-POS-fca48359-1
0.203

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CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.202

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O=C(CCNS(=O)(=O)c1ccccc1F)NNc1ccc(F)cc1

WIL-UNI-1faa9b10-19
0.202

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.200

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CC(C)(C)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1

ARI-TAT-5792557e-29
0.200

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O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.200

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.200

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.200

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O=C(CCc1cnc(OP(=O)(O)O)nc1)Nc1ccccc1

LIL-FNM-e1865f24-1
0.200

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C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.200

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.200

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O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-9
0.198

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.197

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O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.197

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.197

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.197

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CC(=O)NC(Cc1ccc(O)cc1)(C(=O)NCC#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-6
0.196

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O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.196

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CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-10
0.196

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

MAT-POS-fa06b69f-5
0.195

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

TAT-ENA-80bfd3e5-36
0.195

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.195

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O=C(CCNC(=O)c1conc1CCl)c1ccccc1

MAR-TRE-a78003aa-29
0.195

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.195

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.195

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.195

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.195

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.194

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.194

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.194

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.194

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.194

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CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1

MAR-LAB-ff9967db-5
0.194

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-40
0.193

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-72a8c209-7
0.193

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CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1

MAT-POS-b5746674-60
0.193

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O=C(NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccc1

AAR-UNI-c25c2f1e-60
0.193

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CCC(CC)NC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1

ARI-TAT-5792557e-28
0.193

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.193

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O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.192

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)cc1

RAL-THA-d07c7800-4
0.192

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.192

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O=C(O)Cc1cccc(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-66
0.192

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CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-36
0.192

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.192

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Discussion:

Contributor: William McCorkindale, Lee Group, University of Cambridge - Wed, 25 Mar 2020 11:04:13 +0000