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ASINEX-ZINC04675146

 MMsINC code: MMs00359156
Type: Neutral
Formula: C8H8N2O2S
SMILES:   S(=O)(=O)(NCC#N)c1ccccc1
InChI:   InChI=1/C8H8N2O2S/c9-6-7-10-13(11,12)8-4-2-1-3-5-8/h1-5,10H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.48371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.23 g/mol  logS: -1.60023  SlogP: 0.488484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162982  Sterimol/B1: 3.10253  Sterimol/B2: 3.34937  Sterimol/B3: 4.58449
  Sterimol/B4: 4.73422  Sterimol/L: 12.0507 
 
 Surface and Volume Properties
  Accessible surface: 374.935  Positive charged surface: 179.929  Negative charged surface: 195.006  Volume: 170.875
  Hydrophobic surface: 200.758  Hydrophilic surface: 174.177
 
 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.