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NCID-ZINC01697490

 MMsINC code: MMs02328031
Type: Neutral
Formula: C11H14O4S2
SMILES:   S(=O)(=O)(C)C1(S(=O)(=O)C)Cc2c(C1)cccc2
InChI:   InChI=1/C11H14O4S2/c1-16(12,13)11(17(2,14)15)7-9-5-3-4-6-10(9)8-11/h3-6H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.361 g/mol  logS: -1.88208  SlogP: 0.57064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239217  Sterimol/B1: 2.33604  Sterimol/B2: 2.67558  Sterimol/B3: 4.98428
  Sterimol/B4: 5.75707  Sterimol/L: 12.3375 
 
 Surface and Volume Properties
  Accessible surface: 414.425  Positive charged surface: 203.866  Negative charged surface: 210.56  Volume: 228
  Hydrophobic surface: 306.672  Hydrophilic surface: 107.753
 
 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.