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CHEMBLOCK-ZINC00708148

 MMsINC code: MMs00506983
Type: Neutral
Formula: C23H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCCC2)c1NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C23H28N2O2S/c1-15-6-9-17(10-7-15)21(26)24-22-20(23(27)25-12-4-3-5-13-25)18-11-8-16(2)14-19(18)28-22/h6-7,9-10,16H,3-5,8,11-14H2,1-2H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -6.19212  SlogP: 5.05966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056897  Sterimol/B1: 4.06462  Sterimol/B2: 4.17185  Sterimol/B3: 5.18872
  Sterimol/B4: 7.30134  Sterimol/L: 18.2014 
 
 Surface and Volume Properties
  Accessible surface: 668.285  Positive charged surface: 442.579  Negative charged surface: 225.706  Volume: 391.125
  Hydrophobic surface: 591.665  Hydrophilic surface: 76.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.