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APOLLO-ZINC00153378

MMsINC code: MMs00044016

Type: Neutral
Formula: C13H10F3NS
SMILES:   S(c1cc(ccc1)C(F)(F)F)c1ccc(N)cc1
InChI:   InChI=1/C13H10F3NS/c14-13(15,16)9-2-1-3-12(8-9)18-11-6-4-10(17)5-7-11/h1-8H,17H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.29 g/mol  logS: -5.00757  SlogP: 4.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11272  Sterimol/B1: 3.58892  Sterimol/B2: 3.74929  Sterimol/B3: 3.8348
  Sterimol/B4: 5.48462  Sterimol/L: 12.9523 
 
 Surface and Volume Properties
  Accessible surface: 450.35  Positive charged surface: 196.238  Negative charged surface: 254.112  Volume: 227.375
  Hydrophobic surface: 254.8  Hydrophilic surface: 195.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.