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CHEMBLOCK-ZINC04614533

 MMsINC code: MMs00561744
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S1\C(=N/c2ccccc2C)\N(CCc2cc(OC)c(OC)cc2)C(C)=C1C(=O)C
InChI:   InChI=1/C23H26N2O3S/c1-15-8-6-7-9-19(15)24-23-25(16(2)22(29-23)17(3)26)13-12-18-10-11-20(27-4)21(14-18)28-5/h6-11,14H,12-13H2,1-5H3/b24-23-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.25031  SlogP: 5.11169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041225  Sterimol/B1: 2.45471  Sterimol/B2: 2.77132  Sterimol/B3: 4.44424
  Sterimol/B4: 10.0718  Sterimol/L: 16.8849 
 
 Surface and Volume Properties
  Accessible surface: 691.11  Positive charged surface: 461.413  Negative charged surface: 229.696  Volume: 402
  Hydrophobic surface: 606.066  Hydrophilic surface: 85.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.