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CHEMSTAR-ZINC01157661

 MMsINC code: MMs01077474
Type: Neutral
Formula: C19H15N3O4S
SMILES:   s1cccc1C(=O)Nc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1
InChI:   InChI=1/C19H15N3O4S/c1-12-15(7-3-8-16(12)22(25)26)18(23)20-13-5-2-6-14(11-13)21-19(24)17-9-4-10-27-17/h2-11H,1H3,(H,20,23)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.694 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: 0.025638  Sterimol/B1: 2.11175  Sterimol/B2: 3.33896  Sterimol/B3: 4.12906
  Sterimol/B4: 7.87644  Sterimol/L: 18.8141 
 
 Surface and Volume Properties
  Accessible surface: 616.359  Positive charged surface: 281.2  Negative charged surface: 335.159  Volume: 333.625
  Hydrophobic surface: 478.748  Hydrophilic surface: 137.611
 
 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.