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CHEMSTAR-ZINC03158126

 MMsINC code: MMs01084786
Type: Neutral
Formula: C16H18S
SMILES:   S(c1c(cc(cc1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H18S/c1-11-5-7-15(8-6-11)17-16-13(3)9-12(2)10-14(16)4/h5-10H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.386 g/mol  logS: -5.49892  SlogP: 5.07148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195471  Sterimol/B1: 2.41057  Sterimol/B2: 4.73341  Sterimol/B3: 4.7765
  Sterimol/B4: 5.98328  Sterimol/L: 14.179 
 
 Surface and Volume Properties
  Accessible surface: 489.185  Positive charged surface: 285.907  Negative charged surface: 203.278  Volume: 260.375
  Hydrophobic surface: 465.451  Hydrophilic surface: 23.734
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.