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PUBCHEM-ZINC05552500

 MMsINC code: MMs03305065
Type: Neutral
Formula: C11H19F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NCCCC)NC(C)C
InChI:   InChI=1/C11H19F2N5S/c1-4-5-6-14-9-16-10(15-7(2)3)18-11(17-9)19-8(12)13/h7-8H,4-6H2,1-3H3,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-70.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.37 g/mol  logS: -4.65223  SlogP: 3.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369159  Sterimol/B1: 2.50685  Sterimol/B2: 3.22473  Sterimol/B3: 3.38797
  Sterimol/B4: 7.60352  Sterimol/L: 16.8189 
 
 Surface and Volume Properties
  Accessible surface: 539.542  Positive charged surface: 361.144  Negative charged surface: 178.398  Volume: 266.875
  Hydrophobic surface: 285.067  Hydrophilic surface: 254.475
 
 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.