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MAYBRIDGE-ZINC04337949

 MMsINC code: MMs02169118
Type: Neutral
Formula: C19H16F3NO3S
SMILES:   s1c2c(ncc(C(OCC)=O)c2OCC)c(-c2ccccc2)c1C(F)(F)F
InChI:   InChI=1/C19H16F3NO3S/c1-3-25-15-12(18(24)26-4-2)10-23-14-13(11-8-6-5-7-9-11)17(19(20,21)22)27-16(14)15/h5-10H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.401 g/mol  logS: -6.31835  SlogP: 5.869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501542  Sterimol/B1: 2.20365  Sterimol/B2: 3.46752  Sterimol/B3: 3.69391
  Sterimol/B4: 9.36276  Sterimol/L: 15.8309 
 
 Surface and Volume Properties
  Accessible surface: 624.372  Positive charged surface: 366.431  Negative charged surface: 257.94  Volume: 336.875
  Hydrophobic surface: 451.474  Hydrophilic surface: 172.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.