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ENAMINE-ZINC05019015

 MMsINC code: MMs01575725
Type: Neutral
Formula: C20H23NO3S
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H23NO3S/c1-15(7-8-16-5-3-2-4-6-16)21-20(22)14-25-17-9-10-18-19(13-17)24-12-11-23-18/h2-6,9-10,13,15H,7-8,11-12,14H2,1H3,(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -5.1868  SlogP: 3.68737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301151  Sterimol/B1: 2.13467  Sterimol/B2: 2.51837  Sterimol/B3: 4.34944
  Sterimol/B4: 8.38468  Sterimol/L: 20.5289 
 
 Surface and Volume Properties
  Accessible surface: 656.485  Positive charged surface: 422.709  Negative charged surface: 233.777  Volume: 347.625
  Hydrophobic surface: 546.327  Hydrophilic surface: 110.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.