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CHEMBRIDGE-ZINC04509720

 MMsINC code: MMs00770540
Type: Neutral
Formula: C16H10N2O5S
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(c2ccccc2)C1=O
InChI:   InChI=1/C16H10N2O5S/c19-13-7-6-10(8-12(13)18(22)23)9-14-15(20)17(16(21)24-14)11-4-2-1-3-5-11/h1-9,19H/b14-9+

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Potential Energy
Epot(MMFF94)=105.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.331 g/mol  logS: -5.23681  SlogP: 3.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110623  Sterimol/B1: 3.4538  Sterimol/B2: 3.51266  Sterimol/B3: 4.36923
  Sterimol/B4: 7.51704  Sterimol/L: 13.4792 
 
 Surface and Volume Properties
  Accessible surface: 533.383  Positive charged surface: 231.853  Negative charged surface: 301.53  Volume: 282.5
  Hydrophobic surface: 318.455  Hydrophilic surface: 214.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.