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CHEMBRIDGE-ZINC02845220

 MMsINC code: MMs00725460
Type: Neutral
Formula: C18H15N3O3S
SMILES:   S(CCC(=O)Nc1c2ncccc2ccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H15N3O3S/c22-17(10-12-25-15-8-6-14(7-9-15)21(23)24)20-16-5-1-3-13-4-2-11-19-18(13)16/h1-9,11H,10,12H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -5.6634  SlogP: 4.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124809  Sterimol/B1: 2.42339  Sterimol/B2: 2.51687  Sterimol/B3: 3.36342
  Sterimol/B4: 6.84582  Sterimol/L: 20.2768 
 
 Surface and Volume Properties
  Accessible surface: 600.431  Positive charged surface: 311.469  Negative charged surface: 283.466  Volume: 318.125
  Hydrophobic surface: 431.95  Hydrophilic surface: 168.481
 
 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.