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PUBCHEM-ZINC00831397

MMsINC code: MMs02739092

Type: Neutral
Formula: C20H22N2O3S
SMILES:   S1CC(N(C1)C(OCc1ccccc1)=O)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C20H22N2O3S/c1-14-8-9-17(10-15(14)2)21-19(23)18-12-26-13-22(18)20(24)25-11-16-6-4-3-5-7-16/h3-10,18H,11-13H2,1-2H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -5.29233  SlogP: 4.22004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614473  Sterimol/B1: 2.35787  Sterimol/B2: 2.97999  Sterimol/B3: 4.67595
  Sterimol/B4: 8.83371  Sterimol/L: 18.8115 
 
 Surface and Volume Properties
  Accessible surface: 658.478  Positive charged surface: 398.079  Negative charged surface: 260.399  Volume: 356
  Hydrophobic surface: 542.65  Hydrophilic surface: 115.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.