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CHEMBLOCK-ZINC00033733

 MMsINC code: MMs00486412
Type: Neutral
Formula: C14H8F2O3S2
SMILES:   S1c2c(OC1=O)c(cc(O)c2)-c1ccc(SC(F)F)cc1
InChI:   InChI=1/C14H8F2O3S2/c15-13(16)20-9-3-1-7(2-4-9)10-5-8(17)6-11-12(10)19-14(18)21-11/h1-6,13,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.343 g/mol  logS: -5.94297  SlogP: 5.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537079  Sterimol/B1: 2.2406  Sterimol/B2: 2.56313  Sterimol/B3: 4.11995
  Sterimol/B4: 7.60117  Sterimol/L: 14.4908 
 
 Surface and Volume Properties
  Accessible surface: 493.602  Positive charged surface: 200.438  Negative charged surface: 287.59  Volume: 254
  Hydrophobic surface: 218.864  Hydrophilic surface: 274.738
 
 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.