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ENAMINE-ZINC02645655

 MMsINC code: MMs01271951
Type: Neutral
Formula: C22H24ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24ClN3O3S/c23-20-9-8-17(30(28,29)26-12-4-1-5-13-26)14-19(20)22(27)24-11-10-16-15-25-21-7-3-2-6-18(16)21/h2-3,6-9,14-15,25H,1,4-5,10-13H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.971 g/mol  logS: -5.05228  SlogP: 3.96837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663626  Sterimol/B1: 2.37028  Sterimol/B2: 3.26471  Sterimol/B3: 6.13898
  Sterimol/B4: 8.81643  Sterimol/L: 19.0006 
 
 Surface and Volume Properties
  Accessible surface: 711.845  Positive charged surface: 411.753  Negative charged surface: 295.372  Volume: 399.25
  Hydrophobic surface: 578.468  Hydrophilic surface: 133.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.