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PUBCHEM-ZINC06116112

 MMsINC code: MMs03544994
Type: Neutral
Formula: C9H6ClNO2S
SMILES:   Cl\C(=C/S(=O)(=O)c1ccccc1)\C#N
InChI:   InChI=1/C9H6ClNO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,7H/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.671 g/mol  logS: -3.00634  SlogP: 2.17298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148332  Sterimol/B1: 3.49356  Sterimol/B2: 3.54531  Sterimol/B3: 4.0912
  Sterimol/B4: 4.38357  Sterimol/L: 12.2666 
 
 Surface and Volume Properties
  Accessible surface: 396.66  Positive charged surface: 147.106  Negative charged surface: 249.554  Volume: 183.625
  Hydrophobic surface: 258.954  Hydrophilic surface: 137.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.