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ASINEX-ZINC00800095

 MMsINC code: MMs00169670
Type: Neutral
Formula: C23H27F3N2O2S
SMILES:   s1ccc(C)c1C(N(C(=O)C(F)(F)F)c1ccc(cc1)CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H27F3N2O2S/c1-3-16-9-11-18(12-10-16)28(22(30)23(24,25)26)19(20-15(2)13-14-31-20)21(29)27-17-7-5-4-6-8-17/h9-14,17,19H,3-8H2,1-2H3,(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.541 g/mol  logS: -6.93186  SlogP: 6.21979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170968  Sterimol/B1: 2.99061  Sterimol/B2: 3.03369  Sterimol/B3: 7.92233
  Sterimol/B4: 8.35894  Sterimol/L: 17.7083 
 
 Surface and Volume Properties
  Accessible surface: 691.615  Positive charged surface: 404.553  Negative charged surface: 287.062  Volume: 410.375
  Hydrophobic surface: 560.516  Hydrophilic surface: 131.099
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.