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KEYORGANICS-ZINC01396733

 MMsINC code: MMs02103615
Type: Neutral
Formula: C14H13F4N3S
SMILES:   S(c1ccc(F)cc1)c1nc(nc(c1)C(F)(F)F)NC(C)C
InChI:   InChI=1/C14H13F4N3S/c1-8(2)19-13-20-11(14(16,17)18)7-12(21-13)22-10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.337 g/mol  logS: -6.00133  SlogP: 4.9175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15031  Sterimol/B1: 2.36609  Sterimol/B2: 3.81397  Sterimol/B3: 5.03458
  Sterimol/B4: 7.03912  Sterimol/L: 13.5047 
 
 Surface and Volume Properties
  Accessible surface: 506.386  Positive charged surface: 235.285  Negative charged surface: 271.101  Volume: 276.125
  Hydrophobic surface: 284.398  Hydrophilic surface: 221.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.