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ENAMINE-ZINC02664316

 MMsINC code: MMs01284268
Type: Neutral
Formula: C23H20N4O5S3
SMILES:   s1c2c(nc1SCC(=O)NNC(=O)c1cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc1)cccc
2
InChI:   InChI=1/C23H20N4O5S3/c1-32-17-11-9-16(10-12-17)27-35(30,31)18-6-4-5-15(13-18)22(29)26-25-21(28)14-33-23-24-19-7-2-3-8-20(19)34-23/h2-13,27H,14H2,1H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.634 g/mol  logS: -7.63031  SlogP: 3.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369589  Sterimol/B1: 2.5009  Sterimol/B2: 4.13891  Sterimol/B3: 4.75879
  Sterimol/B4: 9.00805  Sterimol/L: 25.408 
 
 Surface and Volume Properties
  Accessible surface: 805.5  Positive charged surface: 426.526  Negative charged surface: 378.974  Volume: 447.875
  Hydrophobic surface: 538.69  Hydrophilic surface: 266.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.