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ENAMINE-ZINC03407748

 MMsINC code: MMs01423827
Type: Neutral
Formula: C23H26N2O6S2
SMILES:   s1cc(-c2ccccc2)c(C(OCC(=O)N(C)C2CCS(=O)(=O)C2)=O)c1NC(=O)C=C
(C)C
InChI:   InChI=1/C23H26N2O6S2/c1-15(2)11-19(26)24-22-21(18(13-32-22)16-7-5-4-6-8-16)23(28)31-12-20(27)25(3)17-9-10-33(29,30)14-17/h4-8,11,13,17H,9-10,12,14H2,1-3H3,(H,24,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=117.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.601 g/mol  logS: -6.04548  SlogP: 3.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058029  Sterimol/B1: 2.73543  Sterimol/B2: 4.06628  Sterimol/B3: 4.86362
  Sterimol/B4: 11.3572  Sterimol/L: 18.1277 
 
 Surface and Volume Properties
  Accessible surface: 770.914  Positive charged surface: 423.603  Negative charged surface: 347.311  Volume: 434.875
  Hydrophobic surface: 607.206  Hydrophilic surface: 163.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.