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PUBCHEM-ZINC03138916

 MMsINC code: MMs03000488
Type: Neutral
Formula: C13H11N3O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O6S/c1-9-2-4-10(5-3-9)14-23(21,22)13-7-6-11(15(17)18)8-12(13)16(19)20/h2-8,14H,1H3

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Potential Energy
Epot(MMFF94)=86.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.312 g/mol  logS: -5.1011  SlogP: 2.61222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133459  Sterimol/B1: 3.08228  Sterimol/B2: 3.73379  Sterimol/B3: 4.67274
  Sterimol/B4: 7.16066  Sterimol/L: 13.4294 
 
 Surface and Volume Properties
  Accessible surface: 493.735  Positive charged surface: 192.275  Negative charged surface: 301.46  Volume: 263.875
  Hydrophobic surface: 281.045  Hydrophilic surface: 212.69
 
 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.