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CHEMDIV-ZINC06811570

 MMsINC code: MMs01039261
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S(CC(=O)Nc1cc(OC)cc(OC)c1)c1ncc(cc1)C(O)=O
InChI:   InChI=1/C16H16N2O5S/c1-22-12-5-11(6-13(7-12)23-2)18-14(19)9-24-15-4-3-10(8-17-15)16(20)21/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=82.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -3.52599  SlogP: 2.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132158  Sterimol/B1: 2.22592  Sterimol/B2: 2.5279  Sterimol/B3: 3.43654
  Sterimol/B4: 6.78513  Sterimol/L: 19.5024 
 
 Surface and Volume Properties
  Accessible surface: 608.286  Positive charged surface: 418.164  Negative charged surface: 190.121  Volume: 307.625
  Hydrophobic surface: 401.45  Hydrophilic surface: 206.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01039262
CHEMDIV-ZINC06811570