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ENAMINE-ZINC03209595

 MMsINC code: MMs01307168
Type: Neutral
Formula: C23H29N3O3S2
SMILES:   s1c2c(CCCCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChI:   InChI=1/C23H29N3O3S2/c1-3-14-26(15-4-2)31(28,29)18-12-10-17(11-13-18)22(27)25-23-20(16-24)19-8-6-5-7-9-21(19)30-23/h10-13H,3-9,14-15H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=83.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.635 g/mol  logS: -6.24636  SlogP: 4.95162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410963  Sterimol/B1: 2.1016  Sterimol/B2: 2.37262  Sterimol/B3: 5.7615
  Sterimol/B4: 7.99695  Sterimol/L: 21.668 
 
 Surface and Volume Properties
  Accessible surface: 737.844  Positive charged surface: 460.246  Negative charged surface: 277.598  Volume: 429.375
  Hydrophobic surface: 543.916  Hydrophilic surface: 193.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.