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ASINEX-ZINC01366011

 MMsINC code: MMs00248774
Type: Neutral
Formula: C19H27F3N2O2S
SMILES:   s1c(ccc1C)C(N(C(=O)C(F)(F)F)CC(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H27F3N2O2S/c1-12(2)11-24(18(26)19(20,21)22)16(15-10-9-13(3)27-15)17(25)23-14-7-5-4-6-8-14/h9-10,12,14,16H,4-8,11H2,1-3H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.497 g/mol  logS: -5.00253  SlogP: 5.10882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163789  Sterimol/B1: 2.20187  Sterimol/B2: 4.40407  Sterimol/B3: 4.83944
  Sterimol/B4: 11.2898  Sterimol/L: 14.024 
 
 Surface and Volume Properties
  Accessible surface: 629.089  Positive charged surface: 386.069  Negative charged surface: 243.02  Volume: 367.75
  Hydrophobic surface: 490.48  Hydrophilic surface: 138.609
 
 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.