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NCID-ZINC01584535

 MMsINC code: MMs02241181
Type: Neutral
Formula: C7H4N2O2S
SMILES:   s1c(ccc1[N+](=O)[O-])\C=C\C#N
InChI:   InChI=1/C7H4N2O2S/c8-5-1-2-6-3-4-7(12-6)9(10)11/h1-4H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -3.14979  SlogP: 2.19308  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.49291e-07  Sterimol/B1: 2.18332  Sterimol/B2: 2.18668  Sterimol/B3: 2.51773
  Sterimol/B4: 5.38442  Sterimol/L: 13.2264 
 
 Surface and Volume Properties
  Accessible surface: 348.253  Positive charged surface: 115.413  Negative charged surface: 232.84  Volume: 149.625
  Hydrophobic surface: 177.905  Hydrophilic surface: 170.348
 
 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.