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CHEMDIV-ZINC04660895

 MMsINC code: MMs00940284
Type: Neutral
Formula: C19H14N2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1c2c3c(ccc2)C(=O)N(c3cc1)C
InChI:   InChI=1/C19H14N2O5S/c1-21-15-8-9-16(13-6-3-7-14(17(13)15)18(21)22)27(25,26)20-12-5-2-4-11(10-12)19(23)24/h2-10,20H,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=77.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.396 g/mol  logS: -5.1125  SlogP: 2.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348383  Sterimol/B1: 2.4051  Sterimol/B2: 3.93971  Sterimol/B3: 5.68846
  Sterimol/B4: 7.93987  Sterimol/L: 12.9056 
 
 Surface and Volume Properties
  Accessible surface: 572.419  Positive charged surface: 318.833  Negative charged surface: 246.873  Volume: 323
  Hydrophobic surface: 355.914  Hydrophilic surface: 216.505
 
 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


MMs00940285
CHEMDIV-ZINC04660895