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PUBCHEM-ZINC06038802

 MMsINC code: MMs03508243
Type: Neutral
Formula: C26H24Cl2N2O2S
SMILES:   Clc1cc(ccc1Cl)C1Nc2c(cc(S(=O)(=O)Nc3ccc(cc3C)C)cc2)C2C1CC=C2
InChI:   InChI=1/C26H24Cl2N2O2S/c1-15-6-10-24(16(2)12-15)30-33(31,32)18-8-11-25-21(14-18)19-4-3-5-20(19)26(29-25)17-7-9-22(27)23(28)13-17/h3-4,6-14,19-20,26,29-30H,5H2,1-2H3/t19-,20-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.462 g/mol  logS: -7.38539  SlogP: 7.33304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120519  Sterimol/B1: 2.1192  Sterimol/B2: 3.08586  Sterimol/B3: 5.80839
  Sterimol/B4: 8.97059  Sterimol/L: 18.1187 
 
 Surface and Volume Properties
  Accessible surface: 721.46  Positive charged surface: 350.296  Negative charged surface: 371.163  Volume: 443.125
  Hydrophobic surface: 600.978  Hydrophilic surface: 120.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.