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PUBCHEM-ZINC04610817

 MMsINC code: MMs03141303
Type: Neutral
Formula: C12H14OS
SMILES:   S1(=O)c2c(cc(cc2)C)C=CC1(C)C
InChI:   InChI=1/C12H14OS/c1-9-4-5-11-10(8-9)6-7-12(2,3)14(11)13/h4-8H,1-3H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -3.43161  SlogP: 2.90802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109324  Sterimol/B1: 3.31679  Sterimol/B2: 3.54777  Sterimol/B3: 4.13258
  Sterimol/B4: 4.77302  Sterimol/L: 12.1753 
 
 Surface and Volume Properties
  Accessible surface: 403.166  Positive charged surface: 245.374  Negative charged surface: 157.792  Volume: 205
  Hydrophobic surface: 318.324  Hydrophilic surface: 84.842
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.