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PUBCHEM-ZINC05573923

 MMsINC code: MMs03311014
Type: Neutral
Formula: C11H19F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NCC)NC(C(C)C)C
InChI:   InChI=1/C11H19F2N5S/c1-5-14-9-16-10(15-7(4)6(2)3)18-11(17-9)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)=-61.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.37 g/mol  logS: -4.33878  SlogP: 3.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715919  Sterimol/B1: 2.24182  Sterimol/B2: 3.72468  Sterimol/B3: 3.86535
  Sterimol/B4: 7.80731  Sterimol/L: 15.4901 
 
 Surface and Volume Properties
  Accessible surface: 525.64  Positive charged surface: 336.912  Negative charged surface: 188.728  Volume: 264.75
  Hydrophobic surface: 256.682  Hydrophilic surface: 268.958
 
 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.