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CHEMSTAR-ZINC04503521

 MMsINC code: MMs01112959
Type: Neutral
Formula: C19H17ClN2O4S
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)/b16-10+,21-19-

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Potential Energy
Epot(MMFF94)=63.5792 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: 0.055803  Sterimol/B1: 3.09919  Sterimol/B2: 4.53543  Sterimol/B3: 5.25851
  Sterimol/B4: 6.66315  Sterimol/L: 16.857 
 
 Surface and Volume Properties
  Accessible surface: 642.287  Positive charged surface: 368.306  Negative charged surface: 273.981  Volume: 352.875
  Hydrophobic surface: 448.534  Hydrophilic surface: 193.753
 
 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


MMs01112960
CHEMSTAR-ZINC04503521