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CHEMBRIDGE-ZINC00457684

 MMsINC code: MMs00621636
Type: Neutral
Formula: C16H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])\C=C\C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C16H14N2O5S/c1-2-23-16(20)11-3-5-12(6-4-11)17-14(19)9-7-13-8-10-15(24-13)18(21)22/h3-10H,2H2,1H3,(H,17,19)/b9-7+

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Potential Energy
Epot(MMFF94)=76.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -5.47779  SlogP: 3.4849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00917106  Sterimol/B1: 2.49869  Sterimol/B2: 3.17957  Sterimol/B3: 3.51313
  Sterimol/B4: 4.62811  Sterimol/L: 22.2021 
 
 Surface and Volume Properties
  Accessible surface: 603.841  Positive charged surface: 292.925  Negative charged surface: 310.916  Volume: 302.75
  Hydrophobic surface: 411.257  Hydrophilic surface: 192.584
 
 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.