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ASINEX-ZINC00095632

MMsINC code: MMs00074044

Type: Neutral
Formula: C8H3N3O2S
SMILES:   s1c(ccc1[N+](=O)[O-])C=C(C#N)C#N
InChI:   InChI=1/C8H3N3O2S/c9-4-6(5-10)3-7-1-2-8(14-7)11(12)13/h1-3H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.197 g/mol  logS: -3.53675  SlogP: 2.08687  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38687e-07  Sterimol/B1: 2.18354  Sterimol/B2: 2.18646  Sterimol/B3: 2.5357
  Sterimol/B4: 6.23195  Sterimol/L: 13.2323 
 
 Surface and Volume Properties
  Accessible surface: 367.456  Positive charged surface: 124.651  Negative charged surface: 242.805  Volume: 166
  Hydrophobic surface: 142.549  Hydrophilic surface: 224.907
 
 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.