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PUBCHEM-ZINC05675284

 MMsINC code: MMs03343771
Type: Neutral
Formula: C7H5ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC#N)cc1
InChI:   InChI=1/C7H5ClN2O2S/c8-6-1-3-7(4-2-6)13(11,12)10-5-9/h1-4,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.0164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.648 g/mol  logS: -2.39048  SlogP: 1.09938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141273  Sterimol/B1: 2.47093  Sterimol/B2: 3.49408  Sterimol/B3: 3.56826
  Sterimol/B4: 5.2546  Sterimol/L: 11.0669 
 
 Surface and Volume Properties
  Accessible surface: 367.235  Positive charged surface: 130.792  Negative charged surface: 236.444  Volume: 167.875
  Hydrophobic surface: 200.856  Hydrophilic surface: 166.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.