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PUBCHEM-ZINC04499996

 MMsINC code: MMs03126317
Type: Neutral
Formula: C19H16N4O4S
SMILES:   S(=O)(=O)(NC1=NC(=O)/C(/N1)=C/C(=O)\C=C\c1ccccc1)c1ccc(N)cc1
InChI:   InChI=1/C19H16N4O4S/c20-14-7-10-16(11-8-14)28(26,27)23-19-21-17(18(25)22-19)12-15(24)9-6-13-4-2-1-3-5-13/h1-12H,20H2,(H2,21,22,23,25)/b9-6+,17-12-

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Potential Energy
Epot(MMFF94)=38.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.427 g/mol  logS: -5.17952  SlogP: 1.1993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536064  Sterimol/B1: 3.67201  Sterimol/B2: 3.97105  Sterimol/B3: 4.82074
  Sterimol/B4: 5.96848  Sterimol/L: 19.7462 
 
 Surface and Volume Properties
  Accessible surface: 662.239  Positive charged surface: 336.196  Negative charged surface: 326.043  Volume: 345.375
  Hydrophobic surface: 405.695  Hydrophilic surface: 256.544
 
 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: no related molecules available.