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CHEMDIV-ZINC00427245

 MMsINC code: MMs00852122
Type: Neutral
Formula: C14H16N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)Nc1cc(OC)ccc1)C
InChI:   InChI=1/C14H16N2O4S2/c1-16(22(18,19)14-7-4-8-21-14)10-13(17)15-11-5-3-6-12(9-11)20-2/h3-9H,10H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.31026  SlogP: 2.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567761  Sterimol/B1: 2.20409  Sterimol/B2: 2.44245  Sterimol/B3: 5.2588
  Sterimol/B4: 5.98456  Sterimol/L: 18.8348 
 
 Surface and Volume Properties
  Accessible surface: 567.206  Positive charged surface: 332.625  Negative charged surface: 234.581  Volume: 295.75
  Hydrophobic surface: 465.528  Hydrophilic surface: 101.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.