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CHEMBRIDGE-ZINC00467212

 MMsINC code: MMs00625261
Type: Neutral
Formula: C14H11Cl2NO2S
SMILES:   Clc1cc(NC(=O)CSc2ccc(Cl)cc2)c(O)cc1
InChI:   InChI=1/C14H11Cl2NO2S/c15-9-1-4-11(5-2-9)20-8-14(19)17-12-7-10(16)3-6-13(12)18/h1-7,18H,8H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.219 g/mol  logS: -5.50934  SlogP: 4.4298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147988  Sterimol/B1: 2.097  Sterimol/B2: 3.15283  Sterimol/B3: 3.71445
  Sterimol/B4: 5.65315  Sterimol/L: 17.8275 
 
 Surface and Volume Properties
  Accessible surface: 541.724  Positive charged surface: 226.671  Negative charged surface: 315.052  Volume: 274
  Hydrophobic surface: 421.658  Hydrophilic surface: 120.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.