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ENAMINE-ZINC03183155

 MMsINC code: MMs01298422
Type: Neutral
Formula: C19H20N2O3S2
SMILES:   s1c2c(nc1-c1ccc(S(=O)(=O)N3CC(OC(C3)C)C)cc1)cccc2
InChI:   InChI=1/C19H20N2O3S2/c1-13-11-21(12-14(2)24-13)26(22,23)16-9-7-15(8-10-16)19-20-17-5-3-4-6-18(17)25-19/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -5.61511  SlogP: 3.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971381  Sterimol/B1: 2.11871  Sterimol/B2: 3.50472  Sterimol/B3: 5.67231
  Sterimol/B4: 7.22272  Sterimol/L: 16.9432 
 
 Surface and Volume Properties
  Accessible surface: 605.598  Positive charged surface: 349.199  Negative charged surface: 256.399  Volume: 348
  Hydrophobic surface: 476.161  Hydrophilic surface: 129.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.