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ENAMINE-ZINC03559222

 MMsINC code: MMs01508038
Type: Neutral
Formula: C19H23NO4S2
SMILES:   S(C)c1ccc(cc1)COC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1
InChI:   InChI=1/C19H23NO4S2/c1-4-20(5-2)26(22,23)18-8-6-7-16(13-18)19(21)24-14-15-9-11-17(25-3)12-10-15/h6-13H,4-5,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.528 g/mol  logS: -5.12389  SlogP: 4.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701728  Sterimol/B1: 2.57033  Sterimol/B2: 3.4457  Sterimol/B3: 4.92423
  Sterimol/B4: 7.01684  Sterimol/L: 20.2212 
 
 Surface and Volume Properties
  Accessible surface: 664.662  Positive charged surface: 370.139  Negative charged surface: 294.524  Volume: 367.75
  Hydrophobic surface: 488.281  Hydrophilic surface: 176.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.