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CHEMDIV-ZINC06901449

MMsINC code: MMs01059302

Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1cccc1CNC(=O)Cn1c2c(cc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChI:   InChI=1/C20H23N3O3S2/c24-20(21-14-17-5-4-12-27-17)15-22-11-8-16-13-18(6-7-19(16)22)28(25,26)23-9-2-1-3-10-23/h4-8,11-13H,1-3,9-10,14-15H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -3.98364  SlogP: 3.7266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332465  Sterimol/B1: 2.51067  Sterimol/B2: 3.2432  Sterimol/B3: 4.39677
  Sterimol/B4: 8.02428  Sterimol/L: 21.3472 
 
 Surface and Volume Properties
  Accessible surface: 692.169  Positive charged surface: 403.059  Negative charged surface: 283.18  Volume: 378.125
  Hydrophobic surface: 578.339  Hydrophilic surface: 113.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.