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CHEMBRIDGE-ZINC01167785

 MMsINC code: MMs00678432
Type: Neutral
Formula: C19H15N3O4S
SMILES:   s1cccc1C(=O)Nc1cc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C19H15N3O4S/c1-12-10-13(7-8-16(12)22(25)26)18(23)20-14-4-2-5-15(11-14)21-19(24)17-6-3-9-27-17/h2-11H,1H3,(H,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=117.559 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: 0.0148907  Sterimol/B1: 2.36621  Sterimol/B2: 2.81387  Sterimol/B3: 3.37284
  Sterimol/B4: 8.35838  Sterimol/L: 20.1194 
 
 Surface and Volume Properties
  Accessible surface: 626.796  Positive charged surface: 281.679  Negative charged surface: 345.117  Volume: 335.75
  Hydrophobic surface: 476.71  Hydrophilic surface: 150.086
 
 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.