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PUBCHEM-ZINC05599013

 MMsINC code: MMs03318991
Type: Neutral
Formula: C10H17F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NCC)NC(CC)C
InChI:   InChI=1/C10H17F2N5S/c1-4-6(3)14-9-15-8(13-5-2)16-10(17-9)18-7(11)12/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-70.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.343 g/mol  logS: -4.13701  SlogP: 3.2484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852977  Sterimol/B1: 2.17928  Sterimol/B2: 3.13464  Sterimol/B3: 5.41637
  Sterimol/B4: 6.95448  Sterimol/L: 14.244 
 
 Surface and Volume Properties
  Accessible surface: 507.241  Positive charged surface: 327.99  Negative charged surface: 179.251  Volume: 248.625
  Hydrophobic surface: 251.125  Hydrophilic surface: 256.116
 
 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.