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ASINEX-ZINC00800058

 MMsINC code: MMs00169650
Type: Neutral
Formula: C23H27F3N2O2S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)c1ccc(cc1)C(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H27F3N2O2S/c1-15(2)16-10-12-18(13-11-16)28(22(30)23(24,25)26)20(19-9-6-14-31-19)21(29)27-17-7-4-3-5-8-17/h6,9-15,17,20H,3-5,7-8H2,1-2H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.541 g/mol  logS: -7.28661  SlogP: 6.4724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119108  Sterimol/B1: 3.80205  Sterimol/B2: 4.59367  Sterimol/B3: 5.25136
  Sterimol/B4: 7.95639  Sterimol/L: 18.286 
 
 Surface and Volume Properties
  Accessible surface: 694.096  Positive charged surface: 417.868  Negative charged surface: 276.228  Volume: 408.75
  Hydrophobic surface: 541.247  Hydrophilic surface: 152.849
 
 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.