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PUBCHEM-ZINC04704846

 MMsINC code: MMs03161299
Type: Neutral
Formula: C16H13FN2O2S
SMILES:   S\1\C(=C\c2oc(cc2)-c2cc(F)ccc2)\C(=O)N(C)/C/1=N\C
InChI:   InChI=1/C16H13FN2O2S/c1-18-16-19(2)15(20)14(22-16)9-12-6-7-13(21-12)10-4-3-5-11(17)8-10/h3-9H,1-2H3/b14-9-,18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.356 g/mol  logS: -5.52117  SlogP: 3.6176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00551371  Sterimol/B1: 2.39272  Sterimol/B2: 2.48023  Sterimol/B3: 2.68695
  Sterimol/B4: 7.89885  Sterimol/L: 15.7823 
 
 Surface and Volume Properties
  Accessible surface: 535.027  Positive charged surface: 304.553  Negative charged surface: 230.474  Volume: 281.375
  Hydrophobic surface: 439.192  Hydrophilic surface: 95.835
 
 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.