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PHARMEK-ZINC01876547

 MMsINC code: MMs02623750
Type: Neutral
Formula: C31H24ClNO6S
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(OC(=O)C(NS(=O)(=O)c3ccc(cc3)C)Cc3cc
ccc3)c2)C1=O
InChI:   InChI=1/C31H24ClNO6S/c1-20-7-14-25(15-8-20)40(36,37)33-28(17-21-5-3-2-4-6-21)31(35)39-24-13-16-26-29(18-24)38-19-27(30(26)34)22-9-11-23(32)12-10-22/h2-16,18-19,28,33H,17H2,1H3/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=155.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.053 g/mol  logS: -9.27534  SlogP: 5.75979  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046977  Sterimol/B1: 2.21189  Sterimol/B2: 2.92135  Sterimol/B3: 5.91301
  Sterimol/B4: 10.9171  Sterimol/L: 23.1189 
 
 Surface and Volume Properties
  Accessible surface: 854.78  Positive charged surface: 419.613  Negative charged surface: 435.167  Volume: 507.875
  Hydrophobic surface: 751.257  Hydrophilic surface: 103.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.