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ENAMINE-ZINC03445388

 MMsINC code: MMs01447012
Type: Neutral
Formula: C22H22ClN3O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCc1occc1)C(=O)N(CC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C22H22ClN3O5S/c1-15-5-8-17(9-6-15)25-21(27)14-26(2)22(28)16-7-10-19(23)20(12-16)32(29,30)24-13-18-4-3-11-31-18/h3-12,24H,13-14H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.953 g/mol  logS: -5.98711  SlogP: 3.69702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629647  Sterimol/B1: 2.2154  Sterimol/B2: 4.03179  Sterimol/B3: 4.67551
  Sterimol/B4: 9.37324  Sterimol/L: 19.1781 
 
 Surface and Volume Properties
  Accessible surface: 746.763  Positive charged surface: 387.945  Negative charged surface: 358.818  Volume: 413.625
  Hydrophobic surface: 580.173  Hydrophilic surface: 166.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.