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ENAMINE-ZINC03344337

 MMsINC code: MMs01385158
Type: Neutral
Formula: C22H25ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2c(cc(cc2C)C)C)=O)cc1
InChI:   InChI=1/C22H25ClN2O5S/c1-14-11-15(2)21(16(3)12-14)24-20(26)13-30-22(27)19-5-4-10-25(19)31(28,29)18-8-6-17(23)7-9-18/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.97 g/mol  logS: -5.78457  SlogP: 3.60026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545755  Sterimol/B1: 3.01414  Sterimol/B2: 4.76327  Sterimol/B3: 5.09169
  Sterimol/B4: 5.93749  Sterimol/L: 20.9409 
 
 Surface and Volume Properties
  Accessible surface: 742.797  Positive charged surface: 417.574  Negative charged surface: 325.223  Volume: 418
  Hydrophobic surface: 642.45  Hydrophilic surface: 100.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.