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ENAMINE-ZINC02624557

 MMsINC code: MMs01257770
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(C(C(=O)c1ccc(cc1)CCC)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H20N2O4S/c1-3-4-14-5-7-15(8-6-14)19(24)13(2)28-21-23-22-20(27-21)16-9-10-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -8.86097  SlogP: 4.78127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180887  Sterimol/B1: 2.42201  Sterimol/B2: 3.19164  Sterimol/B3: 3.66108
  Sterimol/B4: 6.94492  Sterimol/L: 22.6973 
 
 Surface and Volume Properties
  Accessible surface: 674.277  Positive charged surface: 389.564  Negative charged surface: 284.714  Volume: 364.875
  Hydrophobic surface: 452.944  Hydrophilic surface: 221.333
 
 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.