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ASINEX-ZINC01366926

 MMsINC code: MMs00249270
Type: Neutral
Formula: C19H17F3N2O3S
SMILES:   s1cccc1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=O)C(F)(F)F
InChI:   InChI=1/C19H17F3N2O3S/c1-2-27-14-5-6-16-12(9-14)8-13(17(25)23-16)10-24(18(26)19(20,21)22)11-15-4-3-7-28-15/h3-9H,2,10-11H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.416 g/mol  logS: -5.32651  SlogP: 4.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340837  Sterimol/B1: 3.2839  Sterimol/B2: 3.36016  Sterimol/B3: 4.55801
  Sterimol/B4: 5.73288  Sterimol/L: 19.519 
 
 Surface and Volume Properties
  Accessible surface: 614.109  Positive charged surface: 312.212  Negative charged surface: 301.897  Volume: 344.75
  Hydrophobic surface: 409.024  Hydrophilic surface: 205.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.