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MAYBRIDGE-ZINC00171254

 MMsINC code: MMs02146228
Type: Neutral
Formula: C9H10ClNO2S
SMILES:   Clc1cccc([N+](=O)[O-])c1SC(C)C
InChI:   InChI=1/C9H10ClNO2S/c1-6(2)14-9-7(10)4-3-5-8(9)11(12)13/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.703 g/mol  logS: -4.58522  SlogP: 3.7487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839461  Sterimol/B1: 2.37416  Sterimol/B2: 3.34175  Sterimol/B3: 4.14546
  Sterimol/B4: 6.43986  Sterimol/L: 11.228 
 
 Surface and Volume Properties
  Accessible surface: 389.926  Positive charged surface: 170.705  Negative charged surface: 219.221  Volume: 195.5
  Hydrophobic surface: 267.151  Hydrophilic surface: 122.775
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.