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IFLAB-ZINC02457755

 MMsINC code: MMs01990817
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H20N2O5S/c1-14-2-8-17(9-3-14)27(25,26)21-12-10-20(11-13-21)18(22)15-4-6-16(7-5-15)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=91.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.72508  SlogP: 1.83992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831577  Sterimol/B1: 2.50492  Sterimol/B2: 3.22742  Sterimol/B3: 5.64985
  Sterimol/B4: 7.0345  Sterimol/L: 18.2925 
 
 Surface and Volume Properties
  Accessible surface: 622.571  Positive charged surface: 359.777  Negative charged surface: 262.794  Volume: 343.25
  Hydrophobic surface: 437.861  Hydrophilic surface: 184.71
 
 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


MMs01990818
IFLAB-ZINC02457755