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CHEMBRIDGE-ZINC01166255

 MMsINC code: MMs00677944
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S1\C(=C\c2cc(OC)ccc2)\C(=O)N(Cc2cc([N+](=O)[O-])ccc2)C1=O
InChI:   InChI=1/C18H14N2O5S/c1-25-15-7-3-4-12(9-15)10-16-17(21)19(18(22)26-16)11-13-5-2-6-14(8-13)20(23)24/h2-10H,11H2,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -5.59318  SlogP: 4.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161853  Sterimol/B1: 2.53391  Sterimol/B2: 4.07209  Sterimol/B3: 6.46284
  Sterimol/B4: 7.77028  Sterimol/L: 14.7526 
 
 Surface and Volume Properties
  Accessible surface: 587.907  Positive charged surface: 297.955  Negative charged surface: 289.952  Volume: 319
  Hydrophobic surface: 391.767  Hydrophilic surface: 196.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.