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IFLAB-ZINC04061277

 MMsINC code: MMs02010516
Type: Neutral
Formula: C16H14F2N4OS
SMILES:   s1c2c(nc1NNC(=O)c1ccc(N(C)C)cc1)c(F)cc(F)c2
InChI:   InChI=1/C16H14F2N4OS/c1-22(2)11-5-3-9(4-6-11)15(23)20-21-16-19-14-12(18)7-10(17)8-13(14)24-16/h3-8H,1-2H3,(H,19,21)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.377 g/mol  logS: -4.85638  SlogP: 3.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00329502  Sterimol/B1: 2.51321  Sterimol/B2: 2.51428  Sterimol/B3: 4.5049
  Sterimol/B4: 4.63906  Sterimol/L: 19.1372 
 
 Surface and Volume Properties
  Accessible surface: 576.882  Positive charged surface: 326.306  Negative charged surface: 250.576  Volume: 301
  Hydrophobic surface: 472.876  Hydrophilic surface: 104.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.