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ENAMINE-ZINC02651183

 MMsINC code: MMs01275512
Type: Neutral
Formula: C18H20N2O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C18H20N2O4S/c1-12-8-9-15(25-12)18(23)19-10-17(22)24-11-16(21)20-13(2)14-6-4-3-5-7-14/h3-9,13H,10-11H2,1-2H3,(H,19,23)(H,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.32692  SlogP: 2.30242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213597  Sterimol/B1: 2.41961  Sterimol/B2: 3.54926  Sterimol/B3: 3.80266
  Sterimol/B4: 6.56414  Sterimol/L: 21.4315 
 
 Surface and Volume Properties
  Accessible surface: 656.588  Positive charged surface: 371.229  Negative charged surface: 285.359  Volume: 337.125
  Hydrophobic surface: 506.296  Hydrophilic surface: 150.292
 
 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.