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PUBCHEM-ZINC06380775

 MMsINC code: MMs03694753
Type: Neutral
Formula: C14H15F4N3O3S
SMILES:   S(=O)(=O)(C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1F)CCC
InChI:   InChI=1/C14H15F4N3O3S/c1-2-5-25(23,24)14(17,18)13(22,7-21-9-19-8-20-21)11-4-3-10(15)6-12(11)16/h3-4,6,8-9,22H,2,5,7H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.35 g/mol  logS: -3.43216  SlogP: 2.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119899  Sterimol/B1: 3.74166  Sterimol/B2: 3.88456  Sterimol/B3: 4.50565
  Sterimol/B4: 5.44538  Sterimol/L: 14.765 
 
 Surface and Volume Properties
  Accessible surface: 533.684  Positive charged surface: 300.752  Negative charged surface: 232.932  Volume: 295.375
  Hydrophobic surface: 353.363  Hydrophilic surface: 180.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.