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ASINEX-ZINC06658788

 MMsINC code: MMs00441814
Type: Neutral
Formula: C13H9NO2S2
SMILES:   s1cccc1\C=C(\S(=O)(=O)c1ccccc1)/C#N
InChI:   InChI=1/C13H9NO2S2/c14-10-13(9-11-5-4-8-17-11)18(15,16)12-6-2-1-3-7-12/h1-9H/b13-9-

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Potential Energy
Epot(MMFF94)=71.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -4.04888  SlogP: 3.08648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123761  Sterimol/B1: 3.10789  Sterimol/B2: 3.23878  Sterimol/B3: 4.05822
  Sterimol/B4: 6.81215  Sterimol/L: 12.6784 
 
 Surface and Volume Properties
  Accessible surface: 456.949  Positive charged surface: 193.996  Negative charged surface: 262.953  Volume: 237.75
  Hydrophobic surface: 354.696  Hydrophilic surface: 102.253
 
 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.