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NCID-ZINC01602976

 MMsINC code: MMs02255727
Type: Neutral
Formula: C13H11N3O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N3O6S/c1-9-2-3-11(16(19)20)8-13(9)14-23(21,22)12-6-4-10(5-7-12)15(17)18/h2-8,14H,1H3

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Potential Energy
Epot(MMFF94)=79.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.312 g/mol  logS: -4.78765  SlogP: 2.61222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287691  Sterimol/B1: 2.11334  Sterimol/B2: 2.73869  Sterimol/B3: 6.0871
  Sterimol/B4: 7.98258  Sterimol/L: 12.2923 
 
 Surface and Volume Properties
  Accessible surface: 503.253  Positive charged surface: 179.36  Negative charged surface: 323.893  Volume: 266.875
  Hydrophobic surface: 268.856  Hydrophilic surface: 234.397
 
 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.