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CHEMBRIDGE-ZINC01147484

 MMsINC code: MMs00671648
Type: Neutral
Formula: C20H16N2O5S
SMILES:   S1\C(=C\c2ccc(OCc3cc([N+](=O)[O-])ccc3)cc2)\C(=O)N(CC=C)C1=O
InChI:   InChI=1/C20H16N2O5S/c1-2-10-21-19(23)18(28-20(21)24)12-14-6-8-17(9-7-14)27-13-15-4-3-5-16(11-15)22(25)26/h2-9,11-12H,1,10,13H2/b18-12-

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Potential Energy
Epot(MMFF94)=97.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -6.08941  SlogP: 4.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383721  Sterimol/B1: 2.71657  Sterimol/B2: 3.50987  Sterimol/B3: 4.18944
  Sterimol/B4: 6.33236  Sterimol/L: 21.0501 
 
 Surface and Volume Properties
  Accessible surface: 653.667  Positive charged surface: 305.09  Negative charged surface: 348.577  Volume: 351.25
  Hydrophobic surface: 401.782  Hydrophilic surface: 251.885
 
 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.