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CHEMDIV-ZINC04790228

 MMsINC code: MMs00955784
Type: Neutral
Formula: C22H17N3O5S
SMILES:   s1c2c(NC(=O)N(Cc3ccc(cc3)C(=O)NCc3cc4OCOc4cc3)C2=O)cc1
InChI:   InChI=1/C22H17N3O5S/c26-20(23-10-14-3-6-17-18(9-14)30-12-29-17)15-4-1-13(2-5-15)11-25-21(27)19-16(7-8-31-19)24-22(25)28/h1-9H,10-12H2,(H,23,26)(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.46 g/mol  logS: -5.27561  SlogP: 4.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655055  Sterimol/B1: 2.45568  Sterimol/B2: 4.07329  Sterimol/B3: 4.10339
  Sterimol/B4: 8.36876  Sterimol/L: 19.5788 
 
 Surface and Volume Properties
  Accessible surface: 677.428  Positive charged surface: 376.278  Negative charged surface: 301.151  Volume: 379
  Hydrophobic surface: 482.185  Hydrophilic surface: 195.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.