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ASINEX-ZINC01084563

 MMsINC code: MMs00228685
Type: Neutral
Formula: C14H16S
SMILES:   S(C(C)(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H16S/c1-14(2,3)15-13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -5.26579  SlogP: 4.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749601  Sterimol/B1: 2.34783  Sterimol/B2: 4.3296  Sterimol/B3: 4.85284
  Sterimol/B4: 4.95981  Sterimol/L: 12.9921 
 
 Surface and Volume Properties
  Accessible surface: 428.131  Positive charged surface: 235.639  Negative charged surface: 180.921  Volume: 227.875
  Hydrophobic surface: 355.012  Hydrophilic surface: 73.119
 
 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.