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ASINEX-ZINC00066698

 MMsINC code: MMs00068191
Type: Neutral
Formula: C8H7N3O4S
SMILES:   S1CCN=C1NC(=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7N3O4S/c12-7(10-8-9-3-4-16-8)5-1-2-6(15-5)11(13)14/h1-2H,3-4H2,(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: -4.06283  SlogP: 1.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105897  Sterimol/B1: 2.38175  Sterimol/B2: 2.38235  Sterimol/B3: 2.54423
  Sterimol/B4: 5.95816  Sterimol/L: 14.2191 
 
 Surface and Volume Properties
  Accessible surface: 419.3  Positive charged surface: 219.17  Negative charged surface: 200.13  Volume: 187.875
  Hydrophobic surface: 197.322  Hydrophilic surface: 221.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.