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ENAMINE-ZINC03559700
MMsINC code: MMs01508285
Type:
Neutral
Formula:
C
2
0
H
2
2
Cl
2
N
2
O
4
S
SMILES:
Clc1ccc(cc1S(=O)(=O)N(C)c1ccc(Cl)cc1)C(=O)NC1CCC(O)CC1
InChI:
InChI=1/C20H22Cl2N2O4S/c1-24(16-7-3-14(21)4-8-16)29(27,28)19-12-13(2-11-18(19)22)20(26)23-15-5-9-17(25)10-6-15/h2-4,7-8,11-12,15,17,25H,5-6,9-10H2,1H3,(H,23,26)/t15-,17+
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=92.3604 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 457.378 g/mol
logS: -5.49039
SlogP: 3.8518
Reactive groups: 0
Topological Properties
Globularity: 0.0835252
Sterimol/B1: 3.55675
Sterimol/B2: 3.82804
Sterimol/B3: 4.95996
Sterimol/B4: 8.77764
Sterimol/L: 15.9762
Surface and Volume Properties
Accessible surface: 658.451
Positive charged surface: 337.534
Negative charged surface: 320.917
Volume: 386.5
Hydrophobic surface: 524.982
Hydrophilic surface: 133.469
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.