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PUBCHEM-ZINC05789467

 MMsINC code: MMs03385865
Type: Neutral
Formula: C17H12N2O5S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N=C1NC(=O)C
InChI:   InChI=1/C17H12N2O5S/c1-9(20)18-17-19-15(21)14(25-17)8-12-6-7-13(24-12)10-2-4-11(5-3-10)16(22)23/h2-8H,1H3,(H,22,23)(H,18,19,20,21)/b14-8-

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Potential Energy
Epot(MMFF94)=54.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.358 g/mol  logS: -5.69625  SlogP: 2.7512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00232936  Sterimol/B1: 2.37465  Sterimol/B2: 2.37546  Sterimol/B3: 2.72162
  Sterimol/B4: 9.18201  Sterimol/L: 17.5099 
 
 Surface and Volume Properties
  Accessible surface: 583.902  Positive charged surface: 302.983  Negative charged surface: 280.919  Volume: 306.625
  Hydrophobic surface: 336.057  Hydrophilic surface: 247.845
 
 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


MMs03385866
PUBCHEM-ZINC05789467