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IBS-ZINC01447316

 MMsINC code: MMs01767898
Type: Neutral
Formula: C17H10F4N2OS
SMILES:   S\1\C(=C\c2ccc(F)cc2)\C(=O)N/C/1=N\c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H10F4N2OS/c18-12-6-4-10(5-7-12)8-14-15(24)23-16(25-14)22-13-3-1-2-11(9-13)17(19,20)21/h1-9H,(H,22,23,24)/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.338 g/mol  logS: -6.36082  SlogP: 5.0476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360164  Sterimol/B1: 2.097  Sterimol/B2: 3.48366  Sterimol/B3: 4.87269
  Sterimol/B4: 5.35257  Sterimol/L: 17.8259 
 
 Surface and Volume Properties
  Accessible surface: 559.518  Positive charged surface: 211.504  Negative charged surface: 348.013  Volume: 292.375
  Hydrophobic surface: 346.509  Hydrophilic surface: 213.009
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.