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PUBCHEM-ZINC05453607

 MMsINC code: MMs03273598
Type: Neutral
Formula: C12H21F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NCCC(C)C)NC(C)C
InChI:   InChI=1/C12H21F2N5S/c1-7(2)5-6-15-10-17-11(16-8(3)4)19-12(18-10)20-9(13)14/h7-9H,5-6H2,1-4H3,(H2,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-62.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.397 g/mol  logS: -5.16745  SlogP: 3.8845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438435  Sterimol/B1: 2.25339  Sterimol/B2: 2.87425  Sterimol/B3: 3.69765
  Sterimol/B4: 7.70709  Sterimol/L: 16.8396 
 
 Surface and Volume Properties
  Accessible surface: 554.245  Positive charged surface: 368.2  Negative charged surface: 186.044  Volume: 285.125
  Hydrophobic surface: 283.703  Hydrophilic surface: 270.542
 
 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.