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ENAMINE-ZINC03431753

 MMsINC code: MMs01438114
Type: Neutral
Formula: C25H32N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)N(CC(C)C)CC(C)C)=
O
InChI:   InChI=1/C25H32N2O5S/c1-18(2)15-26(16-19(3)4)24(28)17-32-25(29)21-9-7-10-22(14-21)33(30,31)27-13-12-20-8-5-6-11-23(20)27/h5-11,14,18-19H,12-13,15-17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.606 g/mol  logS: -5.21598  SlogP: 3.73537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695392  Sterimol/B1: 3.04148  Sterimol/B2: 3.48025  Sterimol/B3: 5.77253
  Sterimol/B4: 7.91739  Sterimol/L: 20.3122 
 
 Surface and Volume Properties
  Accessible surface: 774.923  Positive charged surface: 475.792  Negative charged surface: 299.131  Volume: 454.5
  Hydrophobic surface: 592.749  Hydrophilic surface: 182.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.