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CHEMBRIDGE-ZINC01140110

 MMsINC code: MMs00669519
Type: Neutral
Formula: C19H15N3O4S
SMILES:   s1cccc1C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C
InChI:   InChI=1/C19H15N3O4S/c1-12-11-14(6-9-16(12)21-19(24)17-3-2-10-27-17)20-18(23)13-4-7-15(8-5-13)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=110.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -6.08223  SlogP: 4.46932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00996683  Sterimol/B1: 2.11023  Sterimol/B2: 2.22694  Sterimol/B3: 3.37744
  Sterimol/B4: 7.1497  Sterimol/L: 21.4492 
 
 Surface and Volume Properties
  Accessible surface: 625.368  Positive charged surface: 272.659  Negative charged surface: 352.709  Volume: 334.75
  Hydrophobic surface: 472.971  Hydrophilic surface: 152.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.