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MAYBRIDGE-ZINC00156629

 MMsINC code: MMs02143190
Type: Neutral
Formula: C15H18N2O3S2
SMILES:   s1cccc1S(=O)(=O)NCc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C15H18N2O3S2/c18-22(19,15-2-1-11-21-15)16-12-13-3-5-14(6-4-13)17-7-9-20-10-8-17/h1-6,11,16H,7-10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.452 g/mol  logS: -3.17466  SlogP: 2.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409145  Sterimol/B1: 2.54335  Sterimol/B2: 3.26233  Sterimol/B3: 4.12136
  Sterimol/B4: 5.74699  Sterimol/L: 16.8696 
 
 Surface and Volume Properties
  Accessible surface: 561.626  Positive charged surface: 331.043  Negative charged surface: 230.583  Volume: 298.5
  Hydrophobic surface: 449.443  Hydrophilic surface: 112.183
 
 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.