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ASINEX-ZINC01380533

 MMsINC code: MMs00252690
Type: Neutral
Formula: C19H16F6N4O2S
SMILES:   S(=O)(=O)(N1CCC(n2nnc3cc(ccc23)C(F)(F)F)CC1)c1cc(ccc1)C(F)(F
)F
InChI:   InChI=1/C19H16F6N4O2S/c20-18(21,22)12-2-1-3-15(10-12)32(30,31)28-8-6-14(7-9-28)29-17-5-4-13(19(23,24)25)11-16(17)26-27-29/h1-5,10-11,14H,6-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.417 g/mol  logS: -5.42405  SlogP: 5.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698169  Sterimol/B1: 2.48255  Sterimol/B2: 4.43543  Sterimol/B3: 4.9334
  Sterimol/B4: 5.79635  Sterimol/L: 18.9747 
 
 Surface and Volume Properties
  Accessible surface: 651.896  Positive charged surface: 241.447  Negative charged surface: 410.449  Volume: 363.5
  Hydrophobic surface: 341.471  Hydrophilic surface: 310.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.