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APOLLO-ZINC02525203

 MMsINC code: MMs00052636
Type: Neutral
Formula: C13H11F6N2S+
SMILES:   S(CC[NH3+])c1cc(nc2c1cc(cc2)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C13H10F6N2S/c14-12(15,16)7-1-2-9-8(5-7)10(22-4-3-20)6-11(21-9)13(17,18)19/h1-2,5-6H,3-4,20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.299 g/mol  logS: -4.92781  SlogP: 4.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578708  Sterimol/B1: 2.47675  Sterimol/B2: 4.00308  Sterimol/B3: 4.84949
  Sterimol/B4: 7.12286  Sterimol/L: 13.1968 
 
 Surface and Volume Properties
  Accessible surface: 516.182  Positive charged surface: 222.349  Negative charged surface: 288.665  Volume: 257.5
  Hydrophobic surface: 185.21  Hydrophilic surface: 330.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00052637
APOLLO-ZINC02525203