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CHEMDIV-ZINC07003250

 MMsINC code: MMs01070048
Type: Neutral
Formula: C24H26N2O2S
SMILES:   S(=O)(=O)(N1CCC(=CC1)c1ccccc1)c1cc2c3CCCCCc3[nH]c2cc1
InChI:   InChI=1/C24H26N2O2S/c27-29(28,26-15-13-19(14-16-26)18-7-3-1-4-8-18)20-11-12-24-22(17-20)21-9-5-2-6-10-23(21)25-24/h1,3-4,7-8,11-13,17,25H,2,5-6,9-10,14-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -5.50644  SlogP: 4.91474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161946  Sterimol/B1: 2.49712  Sterimol/B2: 4.46382  Sterimol/B3: 4.64598
  Sterimol/B4: 10.3418  Sterimol/L: 15.5177 
 
 Surface and Volume Properties
  Accessible surface: 660.443  Positive charged surface: 431.833  Negative charged surface: 224.055  Volume: 390.875
  Hydrophobic surface: 562.915  Hydrophilic surface: 97.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.