Molecule Details

WAR-XCH-79d12f6e-2 View Submission
Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1
Molecular Properties
SMILES:
Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1
MW: 300.383
Fraction sp3: 0.19
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 69.96
cLogP: 2.65362
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Hetero_hetero

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

AAR-POS-0daf6b7e-21

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2C#N)c1

WAR-XCH-79d12f6e-11
0.672

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

WAR-XCH-b0339bbe-12
0.370

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

WAR-XCH-79d12f6e-1
0.370

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Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-12
0.322

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.313

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Cc1ccc(S(=O)(=O)N(Cc2ccccc2C)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-47
0.310

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CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.306

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CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.299

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Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1

FRA-BIO-8bf1eac9-1
0.284

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.281

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COCc1ccccc1CNS(=O)(=O)c1c(C)sc(C)c1C

JAR-KUA-41bd5a3d-12
0.278

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.276

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.275

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.275

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.273

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.269

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.269

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.269

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.263

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N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1

WAR-XCH-b0339bbe-14
0.261

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CCC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-b93289a4-2
0.256

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Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)c(C(=O)O)c1

MAR-TRE-92684b97-48
0.253

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CSc1ccccc1S(=O)(=O)NCc1cc(S(N)(=O)=O)ccc1F

WIL-UNI-1faa9b10-22
0.253

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COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.250

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.250

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.250

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.250

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N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.250

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.247

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.241

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Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c(C)c1

MAK-UNK-3f402c2b-12
0.241

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NS(=O)(=O)c1ccc(F)c(CNS(=O)(=O)c2ccccc2F)c1

WIL-UNI-1faa9b10-27
0.241

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.239

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Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12

MAR-TRE-fffca54f-13
0.239

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.235

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-a9dfaed1-2
0.235

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CCC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-b93289a4-3
0.234

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Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-69
0.233

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.231

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.229

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CNS(=O)(=O)c1ccc(C#N)c(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-18
0.229

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.227

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.227

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.227

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.227

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COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-25
0.226

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.226

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Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2C#N)c1

KAT-FAI-9b65c29e-1
0.224

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.224

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.224

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Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.223

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.223

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Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.223

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.222

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.222

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Cc1ccc(NS(=O)(=O)NCCc2ccccc2)c([N+](=O)[O-])c1

MAK-UNK-194150d3-1
0.222

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.222

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.222

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C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-14
0.222

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CC(NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-75
0.221

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Cc1ccc(S(=O)(=O)N(C(=O)C(C)C2CCCCC2)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-46
0.221

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.221

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CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.221

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CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.218

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CCNc1cccc(C#N)c1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-24
0.217

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-42
0.217

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.217

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CCNC(=O)NC(C(=O)Nc1cccc(C#N)c1)c1cnccc1C

MIC-UNK-2744a8e2-2
0.216

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CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.216

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CNS(=O)(=O)c1ccc(C#N)c(C2CN(C(=O)CCl)Cc3ccccc32)c1

TAM-UNI-d1c3dd9f-10
0.216

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.215

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.214

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Cc1cnc(N)c(CNS(=O)(=O)C(F)(F)F)c1

MAR-UNI-9d4da90d-4
0.212

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.212

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N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-23
0.212

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CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-af83ef51-22
0.212

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Cc1ccncc1CN1C[C@@H](c2ccccc2CNS(C)(=O)=O)C[C@H](N)O1

MIH-UNI-3396182e-11
0.212

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Cc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1

RED-RED-10c9212c-28
0.211

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Cc1cnc(N)c(CNS(C)(=O)=O)c1

MAR-UNI-9d4da90d-1
0.211

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CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.210

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Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.210

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.209

View
N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.209

View
CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.208

View
N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.208

View
Cc1ccc(-c2cc(F)cc(S(=O)(=O)NF)c2)cc1

JON-UIO-d28d79fe-2
0.208

View
Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.207

View
Cc1ccc(Nc2nc(-c3ccccn3)cs2)c(C)c1

MAT-POS-b5746674-50
0.207

View
COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.207

View
Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.207

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N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.207

View
Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-5
0.206

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Cc1ccncc1C(NC(=O)NCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-9
0.206

View
Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.204

View
CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.204

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N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.204

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.204

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CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.202

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CCn1cc(CCNS(C)(=O)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-3
0.202

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.202

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 02 Apr 2020 21:53:12 +0000