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CHEMBRIDGE-ZINC04263972

 MMsINC code: MMs00766863
Type: Neutral
Formula: C18H12F2O3S
SMILES:   S(C(F)F)c1ccc(cc1)-c1oc(cc1)\C=C\C(=O)c1occc1
InChI:   InChI=1/C18H12F2O3S/c19-18(20)24-14-7-3-12(4-8-14)16-10-6-13(23-16)5-9-15(21)17-2-1-11-22-17/h1-11,18H/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.353 g/mol  logS: -6.9671  SlogP: 6.1703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00331835  Sterimol/B1: 2.63688  Sterimol/B2: 2.64026  Sterimol/B3: 3.19387
  Sterimol/B4: 7.57206  Sterimol/L: 18.971 
 
 Surface and Volume Properties
  Accessible surface: 588.834  Positive charged surface: 249.588  Negative charged surface: 339.246  Volume: 303
  Hydrophobic surface: 431.242  Hydrophilic surface: 157.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.