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ENAMINE-ZINC05110926

 MMsINC code: MMs01587399
Type: Neutral
Formula: C19H23NO3S
SMILES:   s1c(ccc1C)C(OC(C(=O)NC(CCc1ccccc1)C)C)=O
InChI:   InChI=1/C19H23NO3S/c1-13(9-11-16-7-5-4-6-8-16)20-18(21)15(3)23-19(22)17-12-10-14(2)24-17/h4-8,10,12-13,15H,9,11H2,1-3H3,(H,20,21)/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=56.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -4.7448  SlogP: 3.73929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780791  Sterimol/B1: 2.36866  Sterimol/B2: 3.9808  Sterimol/B3: 5.36575
  Sterimol/B4: 6.29482  Sterimol/L: 19.9986 
 
 Surface and Volume Properties
  Accessible surface: 646.549  Positive charged surface: 365.802  Negative charged surface: 280.747  Volume: 343
  Hydrophobic surface: 545.286  Hydrophilic surface: 101.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.