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MAYBRIDGE-ZINC00170499

 MMsINC code: MMs02145895
Type: Neutral
Formula: C12H11FO2S3
SMILES:   s1cccc1SCCS(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C12H11FO2S3/c13-10-3-5-11(6-4-10)18(14,15)9-8-17-12-2-1-7-16-12/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -4.6013  SlogP: 3.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562979  Sterimol/B1: 3.35116  Sterimol/B2: 3.62162  Sterimol/B3: 3.63567
  Sterimol/B4: 4.13581  Sterimol/L: 16.9508 
 
 Surface and Volume Properties
  Accessible surface: 500.745  Positive charged surface: 204.685  Negative charged surface: 296.06  Volume: 250.5
  Hydrophobic surface: 409.438  Hydrophilic surface: 91.307
 
 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.