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IBS-ZINC02197872

 MMsINC code: MMs01799480
Type: Neutral
Formula: C23H22N4O4S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1)c1ncnc2c1oc1nc3CC(OCc3cc12)(C)C
InChI:   InChI=1/C23H22N4O4S/c1-23(2)9-17-13(10-30-23)7-16-19-20(31-21(16)27-17)22(25-12-24-19)32-11-18(28)26-14-5-4-6-15(8-14)29-3/h4-8,12H,9-11H2,1-3H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.519 g/mol  logS: -7.54179  SlogP: 4.62807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158313  Sterimol/B1: 2.01124  Sterimol/B2: 3.68467  Sterimol/B3: 4.69302
  Sterimol/B4: 6.88602  Sterimol/L: 24.652 
 
 Surface and Volume Properties
  Accessible surface: 732.298  Positive charged surface: 499.767  Negative charged surface: 227.163  Volume: 406.375
  Hydrophobic surface: 481.261  Hydrophilic surface: 251.037
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.