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PUBCHEM-ZINC02849252

 MMsINC code: MMs02937344
Type: Neutral
Formula: C16H18N2O2S2
SMILES:   s1cccc1C1N(S(=O)(=O)C)NC(=C1)c1ccc(cc1)CC
InChI:   InChI=1/C16H18N2O2S2/c1-3-12-6-8-13(9-7-12)14-11-15(16-5-4-10-21-16)18(17-14)22(2,19)20/h4-11,15,17H,3H2,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -4.04212  SlogP: 3.26797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861708  Sterimol/B1: 2.87252  Sterimol/B2: 4.35255  Sterimol/B3: 4.97739
  Sterimol/B4: 5.77888  Sterimol/L: 15.3912 
 
 Surface and Volume Properties
  Accessible surface: 565.375  Positive charged surface: 296.302  Negative charged surface: 269.073  Volume: 305
  Hydrophobic surface: 451.338  Hydrophilic surface: 114.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.