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PUBCHEM-ZINC00345475

 MMsINC code: MMs02660076
Type: Neutral
Formula: C13H13N3O5S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])cc(OC)c1)c1ccc(N)cc1
InChI:   InChI=1/C13H13N3O5S/c1-21-12-7-10(6-11(8-12)16(17)18)15-22(19,20)13-4-2-9(14)3-5-13/h2-8,15H,14H2,1H3

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Potential Energy
Epot(MMFF94)=66.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.329 g/mol  logS: -3.60821  SlogP: 1.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253049  Sterimol/B1: 2.30057  Sterimol/B2: 3.08039  Sterimol/B3: 5.71132
  Sterimol/B4: 7.32631  Sterimol/L: 12.4543 
 
 Surface and Volume Properties
  Accessible surface: 513.519  Positive charged surface: 275.667  Negative charged surface: 237.852  Volume: 266.25
  Hydrophobic surface: 280.974  Hydrophilic surface: 232.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.