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IFLAB-ZINC02705667

 MMsINC code: MMs01996862
Type: Neutral
Formula: C26H24ClN3O2S
SMILES:   Clc1cc2c(ncc(S(=O)(=O)c3ccc(cc3)C)c2N2CCN(CC2)c2ccccc2)cc1
InChI:   InChI=1/C26H24ClN3O2S/c1-19-7-10-22(11-8-19)33(31,32)25-18-28-24-12-9-20(27)17-23(24)26(25)30-15-13-29(14-16-30)21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.016 g/mol  logS: -6.94418  SlogP: 5.35602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201759  Sterimol/B1: 2.27715  Sterimol/B2: 2.88445  Sterimol/B3: 6.46901
  Sterimol/B4: 11.8683  Sterimol/L: 16.0865 
 
 Surface and Volume Properties
  Accessible surface: 680.682  Positive charged surface: 355.564  Negative charged surface: 321.96  Volume: 433.375
  Hydrophobic surface: 592.833  Hydrophilic surface: 87.849
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.