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MAYBRIDGE-ZINC00082302

 MMsINC code: MMs02129069
Type: Neutral
Formula: C13H16O2S2
SMILES:   s1c2c(sc(c2)C(C)(C)C)c(C(OC)=O)c1C
InChI:   InChI=1/C13H16O2S2/c1-7-10(12(14)15-5)11-8(16-7)6-9(17-11)13(2,3)4/h6H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.401 g/mol  logS: -4.12168  SlogP: 4.35532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651158  Sterimol/B1: 2.78001  Sterimol/B2: 3.56661  Sterimol/B3: 3.61675
  Sterimol/B4: 6.82797  Sterimol/L: 13.4028 
 
 Surface and Volume Properties
  Accessible surface: 489.728  Positive charged surface: 290.681  Negative charged surface: 199.048  Volume: 253.125
  Hydrophobic surface: 403.004  Hydrophilic surface: 86.724
 
 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.