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PUBCHEM-ZINC02006799

 MMsINC code: MMs02846794
Type: Neutral
Formula: C11H13FS2
SMILES:   S1CCSC1(CC)c1ccc(F)cc1
InChI:   InChI=1/C11H13FS2/c1-2-11(13-7-8-14-11)9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.355 g/mol  logS: -4.37096  SlogP: 4.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206166  Sterimol/B1: 2.53861  Sterimol/B2: 3.39137  Sterimol/B3: 3.88752
  Sterimol/B4: 6.13516  Sterimol/L: 11.5554 
 
 Surface and Volume Properties
  Accessible surface: 401.077  Positive charged surface: 230.393  Negative charged surface: 170.685  Volume: 209.25
  Hydrophobic surface: 334.632  Hydrophilic surface: 66.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.