logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05573915

 MMsINC code: MMs03311010
Type: Neutral
Formula: C10H17F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NCC)NCC(C)C
InChI:   InChI=1/C10H17F2N5S/c1-4-13-8-15-9(14-5-6(2)3)17-10(16-8)18-7(11)12/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-69.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.343 g/mol  logS: -4.01157  SlogP: 3.1059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342589  Sterimol/B1: 2.15816  Sterimol/B2: 2.71241  Sterimol/B3: 3.36555
  Sterimol/B4: 7.95894  Sterimol/L: 15.5059 
 
 Surface and Volume Properties
  Accessible surface: 508.735  Positive charged surface: 333.194  Negative charged surface: 175.541  Volume: 247.75
  Hydrophobic surface: 244.652  Hydrophilic surface: 264.083
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.