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ENAMINE-ZINC03168336

 MMsINC code: MMs01293397
Type: Neutral
Formula: C21H25N3O5S3
SMILES:   s1c2cc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)ccc2nc1SC
InChI:   InChI=1/C21H25N3O5S3/c1-28-12-10-24(11-13-29-2)32(26,27)17-7-4-15(5-8-17)20(25)22-16-6-9-18-19(14-16)31-21(23-18)30-3/h4-9,14H,10-13H2,1-3H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.645 g/mol  logS: -5.86196  SlogP: 3.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435938  Sterimol/B1: 2.5504  Sterimol/B2: 3.3269  Sterimol/B3: 4.91292
  Sterimol/B4: 6.6986  Sterimol/L: 23.7789 
 
 Surface and Volume Properties
  Accessible surface: 743.484  Positive charged surface: 473.076  Negative charged surface: 270.407  Volume: 431.625
  Hydrophobic surface: 594.286  Hydrophilic surface: 149.198
 
 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.