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ASINEX-ZINC00754853

 MMsINC code: MMs00157095
Type: Neutral
Formula: C19H21NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C19H21NO4S/c21-19(22)16-7-4-8-17(13-16)20-25(23,24)18-11-9-15(10-12-18)14-5-2-1-3-6-14/h4,7-14,20H,1-3,5-6H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=47.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.446 g/mol  logS: -5.9641  SlogP: 4.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110254  Sterimol/B1: 2.51853  Sterimol/B2: 5.4055  Sterimol/B3: 5.84211
  Sterimol/B4: 6.01481  Sterimol/L: 14.4892 
 
 Surface and Volume Properties
  Accessible surface: 598.68  Positive charged surface: 367.363  Negative charged surface: 231.317  Volume: 330.875
  Hydrophobic surface: 420.13  Hydrophilic surface: 178.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00157096
ASINEX-ZINC00754853