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CHEMDIV-ZINC06913757

 MMsINC code: MMs01060215
Type: Neutral
Formula: C25H28N2O2S
SMILES:   s1c(N2CCCCCC2)c(cc1C(=O)NCc1ccccc1OC)-c1ccccc1
InChI:   InChI=1/C25H28N2O2S/c1-29-22-14-8-7-13-20(22)18-26-24(28)23-17-21(19-11-5-4-6-12-19)25(30-23)27-15-9-2-3-10-16-27/h4-8,11-14,17H,2-3,9-10,15-16,18H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -6.77693  SlogP: 6.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109993  Sterimol/B1: 2.36854  Sterimol/B2: 5.15918  Sterimol/B3: 5.96341
  Sterimol/B4: 7.22358  Sterimol/L: 17.4631 
 
 Surface and Volume Properties
  Accessible surface: 716.887  Positive charged surface: 476.172  Negative charged surface: 240.715  Volume: 415.75
  Hydrophobic surface: 658.852  Hydrophilic surface: 58.035
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.