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PUBCHEM-ZINC05060388

 MMsINC code: MMs03194955
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(O\N=C(/N)\c1ccccc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O5S/c1-13-7-9-15(10-8-13)28(25,26)22-16(11-12-17(22)23)19(24)27-21-18(20)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H2,20,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=93.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.98031  SlogP: 1.53842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930822  Sterimol/B1: 2.30248  Sterimol/B2: 3.51168  Sterimol/B3: 5.07262
  Sterimol/B4: 9.45329  Sterimol/L: 18.1293 
 
 Surface and Volume Properties
  Accessible surface: 648.054  Positive charged surface: 359.423  Negative charged surface: 288.631  Volume: 354.75
  Hydrophobic surface: 486.904  Hydrophilic surface: 161.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.