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ENAMINE-ZINC03450610

 MMsINC code: MMs01450214
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(c1ccccc1C#N)c1ccccc1C(OCC(=O)N(CC(C)C)CC(C)C)=O
InChI:   InChI=1/C24H28N2O3S/c1-17(2)14-26(15-18(3)4)23(27)16-29-24(28)20-10-6-8-12-22(20)30-21-11-7-5-9-19(21)13-25/h5-12,17-18H,14-16H2,1-4H3

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Potential Energy
Epot(MMFF94)=110.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -6.49088  SlogP: 5.00688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601115  Sterimol/B1: 2.21315  Sterimol/B2: 4.37485  Sterimol/B3: 4.54849
  Sterimol/B4: 9.54007  Sterimol/L: 19.8625 
 
 Surface and Volume Properties
  Accessible surface: 731.642  Positive charged surface: 432.475  Negative charged surface: 299.166  Volume: 423.375
  Hydrophobic surface: 520.597  Hydrophilic surface: 211.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.