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ASINEX-ZINC04130308

 MMsINC code: MMs00307521
Type: Neutral
Formula: C8H5N3O2S
SMILES:   S(CC#N)c1oc(nn1)-c1occc1
InChI:   InChI=1/C8H5N3O2S/c9-3-5-14-8-11-10-7(13-8)6-2-1-4-12-6/h1-2,4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.213 g/mol  logS: -4.91987  SlogP: 1.94528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0062801  Sterimol/B1: 2.37401  Sterimol/B2: 2.3761  Sterimol/B3: 3.12874
  Sterimol/B4: 3.75022  Sterimol/L: 15.278 
 
 Surface and Volume Properties
  Accessible surface: 398.15  Positive charged surface: 171.609  Negative charged surface: 226.54  Volume: 175
  Hydrophobic surface: 182.616  Hydrophilic surface: 215.534
 
 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.