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IFLAB-ZINC02457856

 MMsINC code: MMs01990892
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C18H18N2O5S/c21-17(14-6-8-15(9-7-14)18(22)23)19-10-12-20(13-11-19)26(24,25)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=89.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -3.25116  SlogP: 1.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870676  Sterimol/B1: 2.96513  Sterimol/B2: 3.27077  Sterimol/B3: 5.46288
  Sterimol/B4: 6.74517  Sterimol/L: 17.071 
 
 Surface and Volume Properties
  Accessible surface: 588.516  Positive charged surface: 335.804  Negative charged surface: 252.712  Volume: 328.25
  Hydrophobic surface: 406.759  Hydrophilic surface: 181.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990893
IFLAB-ZINC02457856