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ENAMINE-ZINC03219365

 MMsINC code: MMs01312369
Type: Neutral
Formula: C21H23N3O5S3
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C21H23N3O5S3/c1-2-29-16-5-8-18-19(13-16)31-21(23-18)30-14-20(25)22-15-3-6-17(7-4-15)32(26,27)24-9-11-28-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.629 g/mol  logS: -6.27219  SlogP: 3.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017357  Sterimol/B1: 3.276  Sterimol/B2: 3.52598  Sterimol/B3: 4.65766
  Sterimol/B4: 5.97945  Sterimol/L: 25.3319 
 
 Surface and Volume Properties
  Accessible surface: 777.367  Positive charged surface: 477.503  Negative charged surface: 299.863  Volume: 425
  Hydrophobic surface: 576.52  Hydrophilic surface: 200.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.