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CHEMBRIDGE-ZINC02813642

 MMsINC code: MMs00717632
Type: Neutral
Formula: C19H16N2O5S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCCc2ccccc2)C1=O
InChI:   InChI=1/C19H16N2O5S/c22-16-9-8-14(11-15(16)21(25)26)12-17-18(23)20(19(24)27-17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,22H,4,7,10H2/b17-12-

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Potential Energy
Epot(MMFF94)=90.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.412 g/mol  logS: -5.44409  SlogP: 3.96947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526971  Sterimol/B1: 2.48001  Sterimol/B2: 3.4321  Sterimol/B3: 5.49614
  Sterimol/B4: 5.75971  Sterimol/L: 18.9213 
 
 Surface and Volume Properties
  Accessible surface: 627.765  Positive charged surface: 310.144  Negative charged surface: 317.621  Volume: 335.5
  Hydrophobic surface: 407.54  Hydrophilic surface: 220.225
 
 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.