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ACROSORGANICS-ZINC01555351

 MMsINC code: MMs00009154
Type: Neutral
Formula: C12H8N2O4S2
SMILES:   S(Sc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H8N2O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.338 g/mol  logS: -6.9144  SlogP: 4.3024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170404  Sterimol/B1: 2.27196  Sterimol/B2: 2.88148  Sterimol/B3: 5.47516
  Sterimol/B4: 5.62886  Sterimol/L: 12.9516 
 
 Surface and Volume Properties
  Accessible surface: 467.034  Positive charged surface: 157.016  Negative charged surface: 310.018  Volume: 244.125
  Hydrophobic surface: 318.574  Hydrophilic surface: 148.46
 
 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.