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PUBCHEM-ZINC05456179

 MMsINC code: MMs03274759
Type: Neutral
Formula: C10H17F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C10H17F2N5S/c1-5(2)13-8-15-9(14-6(3)4)17-10(16-8)18-7(11)12/h5-7H,1-4H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-66.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.343 g/mol  logS: -4.26245  SlogP: 3.2468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753847  Sterimol/B1: 2.15046  Sterimol/B2: 3.65678  Sterimol/B3: 4.61324
  Sterimol/B4: 6.42959  Sterimol/L: 14.1436 
 
 Surface and Volume Properties
  Accessible surface: 494.026  Positive charged surface: 316.183  Negative charged surface: 177.843  Volume: 247.75
  Hydrophobic surface: 235.499  Hydrophilic surface: 258.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.