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CHEMDIV-ZINC06913752

 MMsINC code: MMs01060214
Type: Neutral
Formula: C25H28N2O2S
SMILES:   s1c(N2CCCCCC2)c(cc1C(=O)NCc1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C25H28N2O2S/c1-29-21-13-11-19(12-14-21)18-26-24(28)23-17-22(20-9-5-4-6-10-20)25(30-23)27-15-7-2-3-8-16-27/h4-6,9-14,17H,2-3,7-8,15-16,18H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.474 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: 0.0636322  Sterimol/B1: 3.04052  Sterimol/B2: 3.74443  Sterimol/B3: 4.74245
  Sterimol/B4: 7.53024  Sterimol/L: 19.4511 
 
 Surface and Volume Properties
  Accessible surface: 715.129  Positive charged surface: 473.812  Negative charged surface: 241.317  Volume: 416.75
  Hydrophobic surface: 646.598  Hydrophilic surface: 68.531
 
 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.