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ENAMINE-ZINC03459272

 MMsINC code: MMs01456112
Type: Neutral
Formula: C21H23N3O3S2
SMILES:   S(CCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1
InChI:   InChI=1/C21H23N3O3S2/c22-17-18-7-4-5-10-20(18)29(26,27)24-14-12-23(13-15-24)21(25)11-6-16-28-19-8-2-1-3-9-19/h1-5,7-10H,6,11-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.565 g/mol  logS: -4.76422  SlogP: 2.96368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503624  Sterimol/B1: 3.39946  Sterimol/B2: 4.31129  Sterimol/B3: 4.36455
  Sterimol/B4: 6.7425  Sterimol/L: 20.5958 
 
 Surface and Volume Properties
  Accessible surface: 692.059  Positive charged surface: 394.26  Negative charged surface: 297.799  Volume: 390.25
  Hydrophobic surface: 529.308  Hydrophilic surface: 162.751
 
 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.