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MAYBRIDGE-ZINC00125510

 MMsINC code: MMs02136201
Type: Neutral
Formula: C12H14O2S2
SMILES:   s1c(c2c(C=CCC2)c1SC)C(OCC)=O
InChI:   InChI=1/C12H14O2S2/c1-3-14-11(13)10-8-6-4-5-7-9(8)12(15-2)16-10/h5,7H,3-4,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.374 g/mol  logS: -4.09177  SlogP: 3.60607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034368  Sterimol/B1: 2.86088  Sterimol/B2: 2.94433  Sterimol/B3: 5.45351
  Sterimol/B4: 6.26773  Sterimol/L: 13.5304 
 
 Surface and Volume Properties
  Accessible surface: 472.026  Positive charged surface: 288.412  Negative charged surface: 183.614  Volume: 235.625
  Hydrophobic surface: 364.767  Hydrophilic surface: 107.259
 
 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.