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CHEMDIV-ZINC04141721

MMsINC code: MMs00928866

Type: Neutral
Formula: C10H14OS2
SMILES:   s1c(SCC)c(cc1CC)C(=O)C
InChI:   InChI=1/C10H14OS2/c1-4-8-6-9(7(3)11)10(13-8)12-5-2/h6H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -3.52593  SlogP: 3.62507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566878  Sterimol/B1: 2.08168  Sterimol/B2: 2.17295  Sterimol/B3: 3.43503
  Sterimol/B4: 7.91836  Sterimol/L: 12.1631 
 
 Surface and Volume Properties
  Accessible surface: 433.096  Positive charged surface: 268.098  Negative charged surface: 164.998  Volume: 208.125
  Hydrophobic surface: 326.669  Hydrophilic surface: 106.427
 
 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.