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CHEMDIV-ZINC06811570

 MMsINC code: MMs01039262
Type: Ionized
Formula: C16H15N2O5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=51.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -3.78644  SlogP: 1.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280705  Sterimol/B1: 2.5338  Sterimol/B2: 3.41146  Sterimol/B3: 3.83773
  Sterimol/B4: 7.51083  Sterimol/L: 18.7462 
 
 Surface and Volume Properties
  Accessible surface: 606.674  Positive charged surface: 380.675  Negative charged surface: 225.999  Volume: 310.5
  Hydrophobic surface: 407.052  Hydrophilic surface: 199.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs01039261
CHEMDIV-ZINC06811570