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PUBCHEM-ZINC05599012

 MMsINC code: MMs03318990
Type: Neutral
Formula: C11H19F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NC(C)C)NC(CC)C
InChI:   InChI=1/C11H19F2N5S/c1-5-7(4)15-10-16-9(14-6(2)3)17-11(18-10)19-8(12)13/h6-8H,5H2,1-4H3,(H2,14,15,16,17,18)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-66.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.37 g/mol  logS: -4.46422  SlogP: 3.6369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952868  Sterimol/B1: 2.23157  Sterimol/B2: 3.0384  Sterimol/B3: 5.31846
  Sterimol/B4: 6.99837  Sterimol/L: 14.15 
 
 Surface and Volume Properties
  Accessible surface: 520.02  Positive charged surface: 336.948  Negative charged surface: 183.072  Volume: 266.5
  Hydrophobic surface: 268.662  Hydrophilic surface: 251.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.