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ENAMINE-ZINC05018298

 MMsINC code: MMs01575463
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(CC(=O)c1ccc(cc1)C(CC)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H20N2O4S/c1-3-13(2)14-4-6-15(7-5-14)17(24)11-28-21-23-22-20(27-21)16-8-9-18-19(10-16)26-12-25-18/h4-10,13H,3,11-12H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -9.04898  SlogP: 4.9538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146802  Sterimol/B1: 2.39576  Sterimol/B2: 2.4548  Sterimol/B3: 4.84771
  Sterimol/B4: 7.04858  Sterimol/L: 22.4783 
 
 Surface and Volume Properties
  Accessible surface: 678.454  Positive charged surface: 397.782  Negative charged surface: 280.672  Volume: 364.125
  Hydrophobic surface: 443.212  Hydrophilic surface: 235.242
 
 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.