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ASINEX-ZINC06680570

 MMsINC code: MMs00444351
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C16H16N2O5S2/c19-15(17-12-5-3-4-11(8-12)16(20)21)14-9-13(10-24-14)25(22,23)18-6-1-2-7-18/h3-5,8-10H,1-2,6-7H2,(H,17,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=50.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -3.59688  SlogP: 2.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748036  Sterimol/B1: 2.86971  Sterimol/B2: 3.03499  Sterimol/B3: 5.76053
  Sterimol/B4: 5.9639  Sterimol/L: 17.5492 
 
 Surface and Volume Properties
  Accessible surface: 600.139  Positive charged surface: 322.691  Negative charged surface: 277.448  Volume: 317.375
  Hydrophobic surface: 404.029  Hydrophilic surface: 196.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00444352
ASINEX-ZINC06680570