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PUBCHEM-ZINC01084529

 MMsINC code: MMs02766516
Type: Neutral
Formula: C18H13N5O2S
SMILES:   S(c1c2ncccc2c([N+](=O)[O-])cc1)c1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C18H13N5O2S/c1-22-17(12-6-3-2-4-7-12)20-21-18(22)26-15-10-9-14(23(24)25)13-8-5-11-19-16(13)15/h2-11H,1H3

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Potential Energy
Epot(MMFF94)=118.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.401 g/mol  logS: -7.38882  SlogP: 4.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108525  Sterimol/B1: 2.72539  Sterimol/B2: 2.79568  Sterimol/B3: 5.55327
  Sterimol/B4: 6.62563  Sterimol/L: 17.4566 
 
 Surface and Volume Properties
  Accessible surface: 584.794  Positive charged surface: 299.764  Negative charged surface: 279.895  Volume: 321.5
  Hydrophobic surface: 463.877  Hydrophilic surface: 120.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.