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NCID-ZINC01603081

 MMsINC code: MMs02255834
Type: Neutral
Formula: C7H4N2O2S
SMILES:   s1c2c(nc1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C7H4N2O2S/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -2.86022  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0271e-07  Sterimol/B1: 2.18409  Sterimol/B2: 2.18591  Sterimol/B3: 3.05933
  Sterimol/B4: 4.91882  Sterimol/L: 11.2384 
 
 Surface and Volume Properties
  Accessible surface: 329.452  Positive charged surface: 136.403  Negative charged surface: 193.049  Volume: 143.625
  Hydrophobic surface: 190.227  Hydrophilic surface: 139.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.