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ENAMINE-ZINC05019110

 MMsINC code: MMs01575762
Type: Neutral
Formula: C20H18N2O5S
SMILES:   S(C(C(=O)c1ccc(OCC)cc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C20H18N2O5S/c1-3-24-15-7-4-13(5-8-15)18(23)12(2)28-20-22-21-19(27-20)14-6-9-16-17(10-14)26-11-25-16/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=98.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -7.7342  SlogP: 4.2275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187275  Sterimol/B1: 2.57149  Sterimol/B2: 2.69915  Sterimol/B3: 4.12071
  Sterimol/B4: 7.69548  Sterimol/L: 21.8667 
 
 Surface and Volume Properties
  Accessible surface: 669.105  Positive charged surface: 387.907  Negative charged surface: 281.198  Volume: 353.875
  Hydrophobic surface: 442.543  Hydrophilic surface: 226.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.