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PUBCHEM-ZINC05828496

 MMsINC code: MMs03403973
Type: Ionized
Formula: C19H13N4O4S-
SMILES:   S\1C=2N(N/C/1=C/C)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/h2-9,20,22H,1H3,(H,25,26)/p-1/b13-9-,15-2-,20-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.403 g/mol  logS: -6.46897  SlogP: 1.98167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305564  Sterimol/B1: 2.87947  Sterimol/B2: 3.92233  Sterimol/B3: 4.3609
  Sterimol/B4: 8.21889  Sterimol/L: 17.4396 
 
 Surface and Volume Properties
  Accessible surface: 630.177  Positive charged surface: 297.748  Negative charged surface: 332.43  Volume: 341
  Hydrophobic surface: 345.416  Hydrophilic surface: 284.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03403972
PUBCHEM-ZINC05828496