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AURORAFEINCHEMIE-ZINC04935057

 MMsINC code: MMs00471778
Type: Neutral
Formula: C22H26N2O3S
SMILES:   S(Cc1ccccc1)CC(N1Cc2c(cccc2)C1=O)C(=O)NCCCOC
InChI:   InChI=1/C22H26N2O3S/c1-27-13-7-12-23-21(25)20(16-28-15-17-8-3-2-4-9-17)24-14-18-10-5-6-11-19(18)22(24)26/h2-6,8-11,20H,7,12-16H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -4.82418  SlogP: 3.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587162  Sterimol/B1: 3.85514  Sterimol/B2: 3.97831  Sterimol/B3: 5.18645
  Sterimol/B4: 8.98876  Sterimol/L: 19.8205 
 
 Surface and Volume Properties
  Accessible surface: 733.967  Positive charged surface: 502.528  Negative charged surface: 231.44  Volume: 394.75
  Hydrophobic surface: 644.301  Hydrophilic surface: 89.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.