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CHEMDIV-ZINC04914092

 MMsINC code: MMs00965722
Type: Neutral
Formula: C22H23NO3S
SMILES:   s1cccc1C1CC(=O)C2=C(NC(=O)CC2c2ccc(OCCC)cc2)C1
InChI:   InChI=1/C22H23NO3S/c1-2-9-26-16-7-5-14(6-8-16)17-13-21(25)23-18-11-15(12-19(24)22(17)18)20-4-3-10-27-20/h3-8,10,15,17H,2,9,11-13H2,1H3,(H,23,25)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -4.41275  SlogP: 4.5412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939944  Sterimol/B1: 3.21658  Sterimol/B2: 4.46762  Sterimol/B3: 4.74681
  Sterimol/B4: 7.76181  Sterimol/L: 18.886 
 
 Surface and Volume Properties
  Accessible surface: 647.083  Positive charged surface: 388.084  Negative charged surface: 258.999  Volume: 361.25
  Hydrophobic surface: 524.358  Hydrophilic surface: 122.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.