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NCID-ZINC01579490

 MMsINC code: MMs02237290
Type: Neutral
Formula: C11H16O2S2
SMILES:   S(SC(C)(C)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H16O2S2/c1-9-5-7-10(8-6-9)15(12,13)14-11(2,3)4/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.379 g/mol  logS: -4.08492  SlogP: 3.21542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071521  Sterimol/B1: 3.1366  Sterimol/B2: 3.54344  Sterimol/B3: 3.82822
  Sterimol/B4: 3.96204  Sterimol/L: 14.1627 
 
 Surface and Volume Properties
  Accessible surface: 450.085  Positive charged surface: 247.953  Negative charged surface: 202.132  Volume: 229.875
  Hydrophobic surface: 338.519  Hydrophilic surface: 111.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.