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PUBCHEM-ZINC00480951

 MMsINC code: MMs02689873
Type: Neutral
Formula: C16H16OS
SMILES:   s1c2c(c3c1cccc3)cccc2OC(C)(C)C
InChI:   InChI=1/C16H16OS/c1-16(2,3)17-13-9-6-8-12-11-7-4-5-10-14(11)18-15(12)13/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -5.764  SlogP: 5.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479673  Sterimol/B1: 2.33819  Sterimol/B2: 4.55642  Sterimol/B3: 4.76225
  Sterimol/B4: 4.83831  Sterimol/L: 14.3205 
 
 Surface and Volume Properties
  Accessible surface: 478.738  Positive charged surface: 259.935  Negative charged surface: 207.705  Volume: 254
  Hydrophobic surface: 423.511  Hydrophilic surface: 55.227
 
 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.