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ASINEX-ZINC00800231

 MMsINC code: MMs00169715
Type: Neutral
Formula: C17H23F3N2O2S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)CC(C)C)C(=O)NC1CCCC1
InChI:   InChI=1/C17H23F3N2O2S/c1-11(2)10-22(16(24)17(18,19)20)14(13-8-5-9-25-13)15(23)21-12-6-3-4-7-12/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3,(H,21,23)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.443 g/mol  logS: -4.17392  SlogP: 4.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16918  Sterimol/B1: 2.53147  Sterimol/B2: 4.16686  Sterimol/B3: 6.24137
  Sterimol/B4: 6.33022  Sterimol/L: 14.9491 
 
 Surface and Volume Properties
  Accessible surface: 569.759  Positive charged surface: 332.637  Negative charged surface: 237.122  Volume: 331
  Hydrophobic surface: 419.006  Hydrophilic surface: 150.753
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.