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MAYBRIDGE-ZINC02025673

 MMsINC code: MMs02158180
Type: Neutral
Formula: C12H8N2O4S
SMILES:   S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C12H8N2O4S/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.272 g/mol  logS: -5.8106  SlogP: 3.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955861  Sterimol/B1: 3.60575  Sterimol/B2: 3.72939  Sterimol/B3: 4.33692
  Sterimol/B4: 5.98087  Sterimol/L: 13.5127 
 
 Surface and Volume Properties
  Accessible surface: 452.63  Positive charged surface: 170.427  Negative charged surface: 282.203  Volume: 226.375
  Hydrophobic surface: 275.137  Hydrophilic surface: 177.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.