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KEYORGANICS-ZINC01398555

 MMsINC code: MMs02104939
Type: Neutral
Formula: C11H14F3N3S
SMILES:   S(C)c1nc(cc(n1)N1CCCCC1)C(F)(F)F
InChI:   InChI=1/C11H14F3N3S/c1-18-10-15-8(11(12,13)14)7-9(16-10)17-5-3-2-4-6-17/h7H,2-6H2,1H3

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Potential Energy
Epot(MMFF94)=58.8061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.314 g/mol  logS: -4.11317  SlogP: 3.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557044  Sterimol/B1: 2.734  Sterimol/B2: 2.78144  Sterimol/B3: 3.46671
  Sterimol/B4: 6.88555  Sterimol/L: 13.3587 
 
 Surface and Volume Properties
  Accessible surface: 470.317  Positive charged surface: 266.071  Negative charged surface: 204.246  Volume: 232.875
  Hydrophobic surface: 288.176  Hydrophilic surface: 182.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.