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ENAMINE-ZINC06510890

 MMsINC code: MMs01667435
Type: Neutral
Formula: C20H18N2O5S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)Nc1ccc(cc1)C(OCCC)=O)=O
InChI:   InChI=1/C20H18N2O5S/c1-2-9-26-19(24)13-3-6-15(7-4-13)22-18(23)11-27-20(25)14-5-8-16-17(10-14)28-12-21-16/h3-8,10,12H,2,9,11H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=91.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -5.35886  SlogP: 3.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101725  Sterimol/B1: 2.6534  Sterimol/B2: 3.60569  Sterimol/B3: 3.63854
  Sterimol/B4: 5.08977  Sterimol/L: 24.7857 
 
 Surface and Volume Properties
  Accessible surface: 691.724  Positive charged surface: 419.926  Negative charged surface: 271.798  Volume: 358.125
  Hydrophobic surface: 489.611  Hydrophilic surface: 202.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.