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ASINEX-ZINC04861437

 MMsINC code: MMs00388121
Type: Neutral
Formula: C20H29F3N2O2S
SMILES:   s1c(ccc1C)C(N(C(=O)C(F)(F)F)CCC(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H29F3N2O2S/c1-13(2)11-12-25(19(27)20(21,22)23)17(16-10-9-14(3)28-16)18(26)24-15-7-5-4-6-8-15/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.524 g/mol  logS: -5.8312  SlogP: 5.49892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122765  Sterimol/B1: 2.08295  Sterimol/B2: 4.14352  Sterimol/B3: 5.06801
  Sterimol/B4: 11.7855  Sterimol/L: 15.7607 
 
 Surface and Volume Properties
  Accessible surface: 666.059  Positive charged surface: 416.987  Negative charged surface: 249.072  Volume: 382.875
  Hydrophobic surface: 518.514  Hydrophilic surface: 147.545
 
 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.