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ENAMINE-ZINC03489131

 MMsINC code: MMs01470204
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC(=O)NCc1ccccc1)=O)c1ccccc1
InChI:   InChI=1/C20H24N2O5S/c1-15(2)19(22-28(25,26)17-11-7-4-8-12-17)20(24)27-14-18(23)21-13-16-9-5-3-6-10-16/h3-12,15,19,22H,13-14H2,1-2H3,(H,21,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -4.30225  SlogP: 2.1155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664349  Sterimol/B1: 2.5001  Sterimol/B2: 3.12596  Sterimol/B3: 4.66401
  Sterimol/B4: 9.7422  Sterimol/L: 18.3182 
 
 Surface and Volume Properties
  Accessible surface: 683.641  Positive charged surface: 391.851  Negative charged surface: 291.79  Volume: 376
  Hydrophobic surface: 505.337  Hydrophilic surface: 178.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.