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ENAMINE-ZINC05637924

 MMsINC code: MMs01630476
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1cccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C
InChI:   InChI=1/C18H22N2O5S2/c1-13(2)25-16-6-5-14(27(22,23)20-7-9-24-10-8-20)12-15(16)19-18(21)17-4-3-11-26-17/h3-6,11-13H,7-10H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -4.07138  SlogP: 2.8085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808165  Sterimol/B1: 2.55849  Sterimol/B2: 2.98363  Sterimol/B3: 4.87841
  Sterimol/B4: 11.3836  Sterimol/L: 15.0359 
 
 Surface and Volume Properties
  Accessible surface: 655.937  Positive charged surface: 398.334  Negative charged surface: 257.603  Volume: 360.75
  Hydrophobic surface: 512.68  Hydrophilic surface: 143.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.