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IFLAB-ZINC02698988

 MMsINC code: MMs01995550
Type: Neutral
Formula: C26H24ClN3O2S
SMILES:   Clc1cc(N2CCN(CC2)c2c3c(ncc2S(=O)(=O)c2ccc(cc2)C)cccc3)ccc1
InChI:   InChI=1/C26H24ClN3O2S/c1-19-9-11-22(12-10-19)33(31,32)25-18-28-24-8-3-2-7-23(24)26(25)30-15-13-29(14-16-30)21-6-4-5-20(27)17-21/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)=262.865 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: 0.164028  Sterimol/B1: 2.24769  Sterimol/B2: 2.30944  Sterimol/B3: 6.34302
  Sterimol/B4: 10.751  Sterimol/L: 16.1101 
 
 Surface and Volume Properties
  Accessible surface: 676.461  Positive charged surface: 351.722  Negative charged surface: 321.6  Volume: 429.875
  Hydrophobic surface: 587.849  Hydrophilic surface: 88.612
 
 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.