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CHEMBRIDGE-ZINC01184214

 MMsINC code: MMs00683103
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S1\C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)\C(=O)N(C)C1=O
InChI:   InChI=1/C18H14N2O5S/c1-19-17(21)16(26-18(19)22)10-12-4-8-15(9-5-12)25-11-13-2-6-14(7-3-13)20(23)24/h2-10H,11H2,1H3/b16-10-

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Potential Energy
Epot(MMFF94)=96.5297 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: 0.0281147  Sterimol/B1: 3.49353  Sterimol/B2: 3.65798  Sterimol/B3: 3.79206
  Sterimol/B4: 5.81132  Sterimol/L: 20.5086 
 
 Surface and Volume Properties
  Accessible surface: 608.143  Positive charged surface: 298.941  Negative charged surface: 309.202  Volume: 319.125
  Hydrophobic surface: 399.072  Hydrophilic surface: 209.071
 
 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.