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PUBCHEM-ZINC05125482

 MMsINC code: MMs03205606
Type: Neutral
Formula: C12H8N2O7S
SMILES:   S(=O)(=O)(c1cc([N+](=O)[O-])c(O)cc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H8N2O7S/c15-12-5-4-10(7-11(12)14(18)19)22(20,21)9-3-1-2-8(6-9)13(16)17/h1-7,15H

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Potential Energy
Epot(MMFF94)=91.7319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.269 g/mol  logS: -4.56794  SlogP: 2.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119187  Sterimol/B1: 2.47166  Sterimol/B2: 2.64078  Sterimol/B3: 5.31362
  Sterimol/B4: 6.4731  Sterimol/L: 13.3715 
 
 Surface and Volume Properties
  Accessible surface: 484.967  Positive charged surface: 162.148  Negative charged surface: 322.819  Volume: 243.875
  Hydrophobic surface: 228.297  Hydrophilic surface: 256.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.