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PUBCHEM-ZINC05666685

 MMsINC code: MMs03340380
Type: Neutral
Formula: C19H14N4O4S
SMILES:   S\1C=2N(N/C/1=C\C)C(=N)\C(=C\c1oc(cc1)-c1ccc(cc1)C(O)=O)\C(=
O)N=2
InChI:   InChI=1/C19H14N4O4S/c1-2-15-22-23-16(20)13(17(24)21-19(23)28-15)9-12-7-8-14(27-12)10-3-5-11(6-4-10)18(25)26/h2-9,20,22H,1H3,(H,25,26)/b13-9+,15-2+,20-16+

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Potential Energy
Epot(MMFF94)=92.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.411 g/mol  logS: -6.20852  SlogP: 3.31637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171556  Sterimol/B1: 2.56662  Sterimol/B2: 2.57548  Sterimol/B3: 3.38434
  Sterimol/B4: 10.9825  Sterimol/L: 15.8843 
 
 Surface and Volume Properties
  Accessible surface: 604.714  Positive charged surface: 292.459  Negative charged surface: 312.255  Volume: 338.75
  Hydrophobic surface: 316.703  Hydrophilic surface: 288.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03340381
PUBCHEM-ZINC05666685