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CHEMBRIDGE-ZINC01055326

 MMsINC code: MMs00654475
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(cc1C)C(OC)=O
InChI:   InChI=1/C15H14N2O5S/c1-9-7-12(15(19)22-2)14(23-9)16-13(18)8-10-3-5-11(6-4-10)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -4.8667  SlogP: 2.93249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475454  Sterimol/B1: 2.1183  Sterimol/B2: 3.61778  Sterimol/B3: 3.61784
  Sterimol/B4: 8.50751  Sterimol/L: 17.4225 
 
 Surface and Volume Properties
  Accessible surface: 569.887  Positive charged surface: 317.424  Negative charged surface: 252.463  Volume: 288.25
  Hydrophobic surface: 426.031  Hydrophilic surface: 143.856
 
 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.