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CHEMBLOCK-ZINC04708774

MMsINC code: MMs00571642

Type: Neutral
Formula: C21H22N2O4S
SMILES:   s1c2nc(C)c(C)c(c2c(NC(=O)c2ccccc2OC)c1C(OCC)=O)C
InChI:   InChI=1/C21H22N2O4S/c1-6-27-21(25)18-17(16-12(3)11(2)13(4)22-20(16)28-18)23-19(24)14-9-7-8-10-15(14)26-5/h7-10H,6H2,1-5H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=153.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -6.22168  SlogP: 4.65916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114487  Sterimol/B1: 4.06461  Sterimol/B2: 4.59825  Sterimol/B3: 6.65858
  Sterimol/B4: 8.49488  Sterimol/L: 15.2806 
 
 Surface and Volume Properties
  Accessible surface: 651.173  Positive charged surface: 407.841  Negative charged surface: 240.095  Volume: 369
  Hydrophobic surface: 555.498  Hydrophilic surface: 95.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.