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NCID-ZINC01679032

 MMsINC code: MMs02313632
Type: Neutral
Formula: C9H20O4S2
SMILES:   S(=O)(=O)(C(C)(C)C)CS(=O)(=O)C(C)(C)C
InChI:   InChI=1/C9H20O4S2/c1-8(2,3)14(10,11)7-15(12,13)9(4,5)6/h7H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.387 g/mol  logS: -1.48164  SlogP: 1.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15616  Sterimol/B1: 2.26045  Sterimol/B2: 2.41059  Sterimol/B3: 4.83006
  Sterimol/B4: 4.85001  Sterimol/L: 12.8936 
 
 Surface and Volume Properties
  Accessible surface: 434.405  Positive charged surface: 241.613  Negative charged surface: 192.791  Volume: 230.375
  Hydrophobic surface: 239.651  Hydrophilic surface: 194.754
 
 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.