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MAYBRIDGE-ZINC04306363

 MMsINC code: MMs02164873
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1cccc1C(=O)Nc1cc(C(O)=O)c(N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C19H22N2O3S/c1-12-8-13(2)11-21(10-12)16-6-5-14(9-15(16)19(23)24)20-18(22)17-4-3-7-25-17/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,20,22)(H,23,24)/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.21604  SlogP: 4.1809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878033  Sterimol/B1: 2.20157  Sterimol/B2: 3.02119  Sterimol/B3: 5.63895
  Sterimol/B4: 6.45896  Sterimol/L: 17.9142 
 
 Surface and Volume Properties
  Accessible surface: 606.785  Positive charged surface: 371.481  Negative charged surface: 235.304  Volume: 339.25
  Hydrophobic surface: 440.78  Hydrophilic surface: 166.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.