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IBS-ZINC04859743

 MMsINC code: MMs01901968
Type: Neutral
Formula: C19H14N4O4S
SMILES:   S1C=2N(N=C1CC)C(=N)\C(=C/c1oc(cc1)-c1cc(ccc1)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)9-12-6-7-14(27-12)10-4-3-5-11(8-10)18(25)26/h3-9,20H,2H2,1H3,(H,25,26)/b13-9-,20-16-

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Potential Energy
Epot(MMFF94)=89.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.411 g/mol  logS: -6.67967  SlogP: 3.67397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221759  Sterimol/B1: 2.27532  Sterimol/B2: 4.2455  Sterimol/B3: 5.64098
  Sterimol/B4: 6.60455  Sterimol/L: 18.4469 
 
 Surface and Volume Properties
  Accessible surface: 632.255  Positive charged surface: 335.959  Negative charged surface: 296.296  Volume: 339.75
  Hydrophobic surface: 346.736  Hydrophilic surface: 285.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01901969
IBS-ZINC04859743