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MAYBRIDGE-ZINC00120167

 MMsINC code: MMs02135119
Type: Neutral
Formula: C13H9Cl2NO2S
SMILES:   Clc1cc([N+](=O)[O-])ccc1CSc1ccc(Cl)cc1
InChI:   InChI=1/C13H9Cl2NO2S/c14-10-2-5-12(6-3-10)19-8-9-1-4-11(16(17)18)7-13(9)15/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.192 g/mol  logS: -6.43299  SlogP: 5.4603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689541  Sterimol/B1: 2.51334  Sterimol/B2: 3.31127  Sterimol/B3: 5.05136
  Sterimol/B4: 5.14957  Sterimol/L: 17.0408 
 
 Surface and Volume Properties
  Accessible surface: 502.991  Positive charged surface: 162.034  Negative charged surface: 340.956  Volume: 255.375
  Hydrophobic surface: 390.097  Hydrophilic surface: 112.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.