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ASINEX-ZINC04937507

 MMsINC code: MMs00405957
Type: Neutral
Formula: C15H19NO4S2
SMILES:   s1cccc1CNS(=O)(=O)c1cc(OCC)ccc1OCC
InChI:   InChI=1/C15H19NO4S2/c1-3-19-12-7-8-14(20-4-2)15(10-12)22(17,18)16-11-13-6-5-9-21-13/h5-10,16H,3-4,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.452 g/mol  logS: -3.55261  SlogP: 3.2904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100545  Sterimol/B1: 2.80565  Sterimol/B2: 3.3865  Sterimol/B3: 5.39748
  Sterimol/B4: 7.00054  Sterimol/L: 17.2932 
 
 Surface and Volume Properties
  Accessible surface: 574.812  Positive charged surface: 315.546  Negative charged surface: 259.266  Volume: 306.25
  Hydrophobic surface: 440.894  Hydrophilic surface: 133.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.