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ENAMINE-ZINC02646305

 MMsINC code: MMs01272398
Type: Neutral
Formula: C20H18N2O4S
SMILES:   S(C(C(=O)c1cc(ccc1C)C)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C20H18N2O4S/c1-11-4-5-12(2)15(8-11)18(23)13(3)27-20-22-21-19(26-20)14-6-7-16-17(9-14)25-10-24-16/h4-9,13H,10H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=103.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -8.30445  SlogP: 4.44564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215871  Sterimol/B1: 1.969  Sterimol/B2: 2.40321  Sterimol/B3: 4.13262
  Sterimol/B4: 7.68865  Sterimol/L: 20.1876 
 
 Surface and Volume Properties
  Accessible surface: 640.769  Positive charged surface: 365.836  Negative charged surface: 274.933  Volume: 346.375
  Hydrophobic surface: 454.476  Hydrophilic surface: 186.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.