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NCID-ZINC01757904

 MMsINC code: MMs02365643
Type: Neutral
Formula: C7H16O4S2
SMILES:   S(=O)(=O)(C(C)(C)C)CS(=O)(=O)CC
InChI:   InChI=1/C7H16O4S2/c1-5-12(8,9)6-13(10,11)7(2,3)4/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.90757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.333 g/mol  logS: -0.82722  SlogP: 0.5919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145275  Sterimol/B1: 3.14524  Sterimol/B2: 3.56018  Sterimol/B3: 3.70673
  Sterimol/B4: 4.52207  Sterimol/L: 11.8333 
 
 Surface and Volume Properties
  Accessible surface: 397.275  Positive charged surface: 222.714  Negative charged surface: 174.561  Volume: 196
  Hydrophobic surface: 223.289  Hydrophilic surface: 173.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.