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ENAMINE-ZINC03576912

 MMsINC code: MMs01516089
Type: Neutral
Formula: C14H13F3N4OS
SMILES:   S(C)c1ccc(cc1)\C=N\NC(=O)Cn1nc(cc1)C(F)(F)F
InChI:   InChI=1/C14H13F3N4OS/c1-23-11-4-2-10(3-5-11)8-18-19-13(22)9-21-7-6-12(20-21)14(15,16)17/h2-8H,9H2,1H3,(H,19,22)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.345 g/mol  logS: -4.12551  SlogP: 3.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213594  Sterimol/B1: 2.15528  Sterimol/B2: 2.91426  Sterimol/B3: 3.56641
  Sterimol/B4: 7.05345  Sterimol/L: 17.5929 
 
 Surface and Volume Properties
  Accessible surface: 586.493  Positive charged surface: 275.235  Negative charged surface: 311.257  Volume: 287.25
  Hydrophobic surface: 323.963  Hydrophilic surface: 262.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.