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ENAMINE-ZINC06114877

 MMsINC code: MMs01658409
Type: Neutral
Formula: C19H22N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C19H22N2O4S/c1-12(2)13(3)20-17(22)11-25-19(24)14-6-4-7-15(10-14)21-18(23)16-8-5-9-26-16/h4-10,12-13H,11H2,1-3H3,(H,20,22)(H,21,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=75.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.7738  SlogP: 3.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223784  Sterimol/B1: 3.36289  Sterimol/B2: 4.09713  Sterimol/B3: 4.35314
  Sterimol/B4: 5.94488  Sterimol/L: 22.1307 
 
 Surface and Volume Properties
  Accessible surface: 671.063  Positive charged surface: 375.585  Negative charged surface: 295.479  Volume: 352.625
  Hydrophobic surface: 493.568  Hydrophilic surface: 177.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.