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ENAMINE-ZINC03423143

 MMsINC code: MMs01433057
Type: Neutral
Formula: C20H24ClN3O6S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)NNC(=O)COc1ccccc1OC
InChI:   InChI=1/C20H24ClN3O6S/c1-4-24(5-2)31(27,28)14-10-11-16(21)15(12-14)20(26)23-22-19(25)13-30-18-9-7-6-8-17(18)29-3/h6-12H,4-5,13H2,1-3H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.946 g/mol  logS: -5.01287  SlogP: 2.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282737  Sterimol/B1: 2.22766  Sterimol/B2: 4.26318  Sterimol/B3: 5.59765
  Sterimol/B4: 8.57882  Sterimol/L: 20.7485 
 
 Surface and Volume Properties
  Accessible surface: 742.053  Positive charged surface: 434.837  Negative charged surface: 307.216  Volume: 409.5
  Hydrophobic surface: 539.112  Hydrophilic surface: 202.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.