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CHEMBRIDGE-ZINC03899822

 MMsINC code: MMs00757038
Type: Neutral
Formula: C19H13N3O2S
SMILES:   s1cccc1-c1nc([nH]c1-c1ccccc1)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H13N3O2S/c23-22(24)15-10-5-4-9-14(15)19-20-17(13-7-2-1-3-8-13)18(21-19)16-11-6-12-25-16/h1-12H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.398 g/mol  logS: -7.8779  SlogP: 5.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371997  Sterimol/B1: 2.86631  Sterimol/B2: 2.87812  Sterimol/B3: 3.31513
  Sterimol/B4: 8.97078  Sterimol/L: 15.0612 
 
 Surface and Volume Properties
  Accessible surface: 561.377  Positive charged surface: 269.223  Negative charged surface: 292.154  Volume: 313.5
  Hydrophobic surface: 476.367  Hydrophilic surface: 85.01
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.