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ASINEX-ZINC00808862

 MMsINC code: MMs00174359
Type: Neutral
Formula: C8H3N3O2S
SMILES:   s1cc([N+](=O)[O-])cc1C=C(C#N)C#N
InChI:   InChI=1/C8H3N3O2S/c9-3-6(4-10)1-8-2-7(5-14-8)11(12)13/h1-2,5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.197 g/mol  logS: -3.22549  SlogP: 2.08687  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6818e-07  Sterimol/B1: 2.18386  Sterimol/B2: 2.18614  Sterimol/B3: 2.6767
  Sterimol/B4: 5.35926  Sterimol/L: 13.0988 
 
 Surface and Volume Properties
  Accessible surface: 366.795  Positive charged surface: 118.876  Negative charged surface: 247.919  Volume: 165.75
  Hydrophobic surface: 142.292  Hydrophilic surface: 224.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.