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IFLAB-ZINC04275699

 MMsINC code: MMs02034370
Type: Neutral
Formula: C14H12N2O5S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O5S/c1-2-21-14(18)11-7-8-22-13(11)15-12(17)9-3-5-10(6-4-9)16(19)20/h3-8H,2H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=77.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -4.81905  SlogP: 3.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00578585  Sterimol/B1: 2.37735  Sterimol/B2: 2.38317  Sterimol/B3: 2.7061
  Sterimol/B4: 8.13105  Sterimol/L: 16.6254 
 
 Surface and Volume Properties
  Accessible surface: 538.053  Positive charged surface: 255.316  Negative charged surface: 282.737  Volume: 270.375
  Hydrophobic surface: 374.934  Hydrophilic surface: 163.119
 
 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.