Molecule Details

WIL-LEE-364b6ea8-18 View Submission
CC1=C(CC(=O)CC(=O)C(=O)S(N)(=O)=O)C(O)=CCC1
Molecular Properties
SMILES:
CC1=C(CC(=O)CC(=O)C(=O)S(N)(=O)=O)C(O)=CCC1
MW: 301.32
Fraction sp3: 0.42
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 131.6
cLogP: 0.2721
Covalent Warhead: ✗
Covalent Fragment: ✗

alpha_dicarbonyl

thioester

beta-keto/anhydride

diketo group

thioester

Thiocarboxylic acids and their derivatives

α-Diketones

Ketones

1,2-Diimines, 1,2-diketones and their thio- and phospho-analogues

Filter41_12_dicarbonyl

1,2-dicarbonyl not in ring

aliphatic ketone not ring and not di-carbonyl

Ketone

Long aliphatic chain

Oxalyl

imine_one_A(321)

Enol

reactive_carbonyls

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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COS(=O)(=O)C1=C(C(=O)C(=O)CN)CCC1

WIL-LEE-364b6ea8-17
0.214

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.211

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CCS(=O)(=O)NC1=C(S(=O)(=O)C(=O)C(=O)CC(N)=O)CC=C1

WIL-LEE-364b6ea8-34
0.208

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COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.206

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.203

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.200

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.200

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.192

View
NC(=O)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-fbef42b7-1
0.192

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

AAR-POS-0daf6b7e-45
0.191

View
CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-5e88aa6a-7
0.190

View
CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-1cb0e944-4
0.190

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

MAT-POS-b5746674-60
0.188

View
CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21

MAR-TRE-fffca54f-88
0.188

View
CNC(=O)C1=C(C)CCC2C(CO)CN(CCS(N)(=O)=O)CN12

JON-UIO-f971c856-7
0.187

View
COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.185

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

AAR-POS-d2a4d1df-44
0.184

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CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-19
0.184

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-dff87f5e-3
0.184

View
C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.184

View
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-22
0.183

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

MAR-TRE-e86a56b5-55
0.183

View
O=C(/C=C/C(=O)OCC(=O)CNCC(=O)S(=O)(=O)O)CC1=CCCCC1

WIL-LEE-364b6ea8-32
0.183

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.183

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-68
0.182

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CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-5
0.182

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-27
0.182

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

SAD-SAT-1b030f84-8
0.182

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-LAB-efb042c5-5
0.182

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Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.182

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COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1

CHA-MCP-85291e1d-6
0.182

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.181

View
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-12
0.180

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.179

View
CCOC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-19
0.179

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
0.179

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CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-13
0.179

View
NS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-11
0.179

View
NS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-29
0.179

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CC(CNCCCO)CN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-2
0.179

View
CC1=CC=C1c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

BAP-BUY-55f8bcae-1
0.179

View
Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.179

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O

MAK-UNK-af83ef51-15
0.178

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.178

View
CCOC(=O)C1CCN(S(=O)(=O)c2csc(C(=O)NC)c2)CC1

MAR-TRE-fd17a9b8-64
0.178

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-5
0.178

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-3
0.178

View
Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.176

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.176

View
CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-3
0.176

View
CC(=O)Nc1nnc(S(N)(=O)=O)s1

MAR-TRE-fffca54f-98
0.176

View
CC(=O)C(=O)CCC(=O)NS(=O)(=O)CCCC1=COC(S(=O)(=O)C(=O)C(C)=O)=CC1

WIL-LEE-364b6ea8-8
0.176

View
COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1

MAT-POS-b5746674-59
0.176

View
Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNS(N)(=O)=O

CHA-KIN-7308df58-1
0.175

View
CNS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-17
0.175

View
CNS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-35
0.175

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.175

View
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2

TAM-UNI-c140e31a-7
0.175

View
Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.175

View
CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-595fac82-4
0.175

View
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.174

View
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.174

View
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.174

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.173

View
C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.173

View
C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1

JON-UIO-82a15e73-1
0.172

View
N=C(N)CCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-6a1b02a9-1
0.172

View
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.172

View
CC(=O)N1CCC2CCc3cc(S(N)(=O)=O)[nH]c3N2C1

HAN-UNI-e165996f-1
0.172

View
C=C/C(=C1/CNC=C1[C@H](C)NC[C@@H]1CCC[C@H]1N)S(N)(=O)=O

JON-UNI-2a110085-2
0.172

View
CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.172

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-e960e883-5
0.172

View
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1

TAT-ENA-80bfd3e5-47
0.172

View
CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.171

View
Cc1cc(CN(CC(=O)c2cc(C#N)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1

FRA-DIA-3f9ae552-3
0.171

View
CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-4
0.171

View
Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.171

View
N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.170

View
CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.170

View
COC1=C(C2=CCC(OS(=O)(=O)C(=O)NC(C)=O)=C2)C=CC1

WIL-LEE-364b6ea8-15
0.170

View
CC(NC(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl

WIL-UNI-1faa9b10-49
0.170

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.169

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.169

View
CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.169

View
C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.169

View
CC(O)(CNC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1

WIL-UNI-1faa9b10-13
0.169

View
Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.169

View
NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-83dacf15-1
0.168

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-e960e883-4
0.168

View
Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)OC(C)C(=O)N2

MAT-POS-b5746674-54
0.167

View
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1

MAT-POS-b5746674-57
0.167

View
CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.167

View
Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-19
0.167

View
CNC(=O)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-fbef42b7-2
0.167

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.167

View
CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-27
0.167

View
CC(=O)CC1=CCCC(C(=O)C(=O)C(=O)C(=O)C(=O)CC(=O)C(=N)C(=O)CO)=C1

WIL-LEE-364b6ea8-24
0.167

View
Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.167

View
CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O

MAR-TRE-e86a56b5-9
0.167

View
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.167

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Discussion:

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