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CHEMBRIDGE-ZINC00456738

 MMsINC code: MMs00621198
Type: Neutral
Formula: C15H13N3O4S
SMILES:   S=C(Nc1ccc(cc1O)C)NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H13N3O4S/c1-9-5-6-12(13(19)7-9)16-15(23)17-14(20)10-3-2-4-11(8-10)18(21)22/h2-8,19H,1H3,(H2,16,17,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -5.72056  SlogP: 2.73562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207483  Sterimol/B1: 2.79082  Sterimol/B2: 3.23548  Sterimol/B3: 3.61319
  Sterimol/B4: 5.07499  Sterimol/L: 18.5037 
 
 Surface and Volume Properties
  Accessible surface: 555.484  Positive charged surface: 267.49  Negative charged surface: 287.994  Volume: 284
  Hydrophobic surface: 320.92  Hydrophilic surface: 234.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.