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CHEMDIV-ZINC04927867

 MMsINC code: MMs00968907
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(CC(=O)NCCCOC)c1nc([nH]c1-c1ccc(cc1)C)-c1cc(OC)ccc1
InChI:   InChI=1/C23H27N3O3S/c1-16-8-10-17(11-9-16)21-23(30-15-20(27)24-12-5-13-28-2)26-22(25-21)18-6-4-7-19(14-18)29-3/h4,6-11,14H,5,12-13,15H2,1-3H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -7.44388  SlogP: 4.30552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166371  Sterimol/B1: 2.07195  Sterimol/B2: 2.98413  Sterimol/B3: 2.99383
  Sterimol/B4: 16.1551  Sterimol/L: 19.8867 
 
 Surface and Volume Properties
  Accessible surface: 788.502  Positive charged surface: 559.096  Negative charged surface: 229.406  Volume: 419.625
  Hydrophobic surface: 670.595  Hydrophilic surface: 117.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.