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MAYBRIDGE-ZINC00123504

 MMsINC code: MMs02135705
Type: Neutral
Formula: C11H10F3N3S
SMILES:   S(c1c(n[nH]c1C)C)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C11H10F3N3S/c1-6-10(7(2)17-16-6)18-9-4-3-8(5-15-9)11(12,13)14/h3-5H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.282 g/mol  logS: -3.40263  SlogP: 3.90304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176779  Sterimol/B1: 2.1583  Sterimol/B2: 3.97461  Sterimol/B3: 4.10427
  Sterimol/B4: 7.19625  Sterimol/L: 12.2484 
 
 Surface and Volume Properties
  Accessible surface: 454.993  Positive charged surface: 220.612  Negative charged surface: 234.381  Volume: 222.75
  Hydrophobic surface: 287.307  Hydrophilic surface: 167.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.