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ASINEX-ZINC02810243

 MMsINC code: MMs00278274
Type: Neutral
Formula: C14H22O5S2
SMILES:   S(OCCS(=O)(=O)CC)(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H22O5S2/c1-5-20(15,16)11-10-19-21(17,18)13-8-6-12(7-9-13)14(2,3)4/h6-9H,5,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.457 g/mol  logS: -4.23809  SlogP: 2.1241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770987  Sterimol/B1: 2.34293  Sterimol/B2: 3.6183  Sterimol/B3: 3.62115
  Sterimol/B4: 8.07144  Sterimol/L: 16.4559 
 
 Surface and Volume Properties
  Accessible surface: 569.086  Positive charged surface: 312.316  Negative charged surface: 256.77  Volume: 296.375
  Hydrophobic surface: 362.747  Hydrophilic surface: 206.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.