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PUBCHEM-ZINC05823491

 MMsINC code: MMs03401652
Type: Ionized
Formula: C19H16ClN2O4S-
SMILES:   Clc1ccc(cc1-c1oc(cc1)\C=C\1/S\C(=N\CC)\N(CC)C/1=O)C(=O)[O-]
InChI:   InChI=1/C19H17ClN2O4S/c1-3-21-19-22(4-2)17(23)16(27-19)10-12-6-8-15(26-12)13-9-11(18(24)25)5-7-14(13)20/h5-10H,3-4H2,1-2H3,(H,24,25)/p-1/b16-10+,21-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.866 g/mol  logS: -6.84475  SlogP: 3.2756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840234  Sterimol/B1: 4.30044  Sterimol/B2: 5.00288  Sterimol/B3: 5.32189
  Sterimol/B4: 6.62726  Sterimol/L: 16.4779 
 
 Surface and Volume Properties
  Accessible surface: 650.995  Positive charged surface: 325.639  Negative charged surface: 325.356  Volume: 353.625
  Hydrophobic surface: 437.613  Hydrophilic surface: 213.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs03401651
PUBCHEM-ZINC05823491