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KEYORGANICS-ZINC04091388

 MMsINC code: MMs02122268
Type: Neutral
Formula: C13H15F3N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)C)C(F)(F)F)C
InChI:   InChI=1/C13H15F3N4OS/c1-18-3-5-20(6-4-18)11(21)9-7-8-10(13(14,15)16)17-19(2)12(8)22-9/h7H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=121.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.35 g/mol  logS: -3.42912  SlogP: 2.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968701  Sterimol/B1: 2.10374  Sterimol/B2: 3.29863  Sterimol/B3: 4.10775
  Sterimol/B4: 7.00566  Sterimol/L: 14.4443 
 
 Surface and Volume Properties
  Accessible surface: 527.608  Positive charged surface: 327.952  Negative charged surface: 194.544  Volume: 272.875
  Hydrophobic surface: 369.827  Hydrophilic surface: 157.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02122269
KEYORGANICS-ZINC04091388