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ENAMINE-ZINC05465285

 MMsINC code: MMs01616458
Type: Neutral
Formula: C20H18N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C20H18N2O3S/c1-2-14-6-3-9-16(12-14)21-19(23)13-22-17-10-4-7-15-8-5-11-18(20(15)17)26(22,24)25/h3-12H,2,13H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -6.34025  SlogP: 3.54957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738668  Sterimol/B1: 3.84132  Sterimol/B2: 4.32145  Sterimol/B3: 4.76829
  Sterimol/B4: 5.04322  Sterimol/L: 18.295 
 
 Surface and Volume Properties
  Accessible surface: 597.073  Positive charged surface: 326.081  Negative charged surface: 261.684  Volume: 332.875
  Hydrophobic surface: 471.421  Hydrophilic surface: 125.652
 
 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.