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PUBCHEM-ZINC05838896

 MMsINC code: MMs03409586
Type: Neutral
Formula: C19H17ClN2O4S
SMILES:   Clc1cc(C(O)=O)c(cc1)-c1oc(cc1)\C=C/1\S\C(=N\CC)\N(CC)C\1=O
InChI:   InChI=1/C19H17ClN2O4S/c1-3-21-19-22(4-2)17(23)16(27-19)10-12-6-8-15(26-12)13-7-5-11(20)9-14(13)18(24)25/h5-10H,3-4H2,1-2H3,(H,24,25)/b16-10-,21-19+

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Potential Energy
Epot(MMFF94)=101.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.874 g/mol  logS: -6.5843  SlogP: 4.6103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630505  Sterimol/B1: 2.42286  Sterimol/B2: 3.37169  Sterimol/B3: 4.56621
  Sterimol/B4: 8.90799  Sterimol/L: 16.5898 
 
 Surface and Volume Properties
  Accessible surface: 635.12  Positive charged surface: 343.791  Negative charged surface: 291.33  Volume: 351.625
  Hydrophobic surface: 448.435  Hydrophilic surface: 186.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03409587
PUBCHEM-ZINC05838896