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PUBCHEM-ZINC05807865

 MMsINC code: MMs03393984
Type: Neutral
Formula: C16H14FN3OS
SMILES:   S\1\C(=C\c2n(ccc2)-c2ccc(F)cc2)\C(=O)N(C)/C/1=N\C
InChI:   InChI=1/C16H14FN3OS/c1-18-16-19(2)15(21)14(22-16)10-13-4-3-9-20(13)12-7-5-11(17)6-8-12/h3-10H,1-2H3/b14-10-,18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -3.68843  SlogP: 3.1483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339181  Sterimol/B1: 3.15632  Sterimol/B2: 3.28441  Sterimol/B3: 4.93701
  Sterimol/B4: 5.52676  Sterimol/L: 15.7806 
 
 Surface and Volume Properties
  Accessible surface: 526.261  Positive charged surface: 287.834  Negative charged surface: 238.427  Volume: 283.875
  Hydrophobic surface: 411.989  Hydrophilic surface: 114.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.