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NCID-ZINC01703100

 MMsINC code: MMs02332250
Type: Neutral
Formula: C7H6N2O2S
SMILES:   S(=O)(=O)(NC#N)c1ccccc1
InChI:   InChI=1/C7H6N2O2S/c8-6-9-12(10,11)7-4-2-1-3-5-7/h1-5,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.6597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.203 g/mol  logS: -1.65619  SlogP: 0.445984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147735  Sterimol/B1: 3.24806  Sterimol/B2: 3.70533  Sterimol/B3: 3.8158
  Sterimol/B4: 3.97098  Sterimol/L: 9.89112 
 
 Surface and Volume Properties
  Accessible surface: 344.569  Positive charged surface: 150.101  Negative charged surface: 194.468  Volume: 152.5
  Hydrophobic surface: 178.567  Hydrophilic surface: 166.002
 
 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.