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IBS-ZINC01185627

 MMsINC code: MMs01762299
Type: Neutral
Formula: C18H13ClN2O4S
SMILES:   Clc1c2c(sc1C(=O)N\N=C\c1ccccc1OCC(O)=O)cccc2
InChI:   InChI=1/C18H13ClN2O4S/c19-16-12-6-2-4-8-14(12)26-17(16)18(24)21-20-9-11-5-1-3-7-13(11)25-10-15(22)23/h1-9H,10H2,(H,21,24)(H,22,23)/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.831 g/mol  logS: -5.97201  SlogP: 3.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00186984  Sterimol/B1: 2.37339  Sterimol/B2: 2.3767  Sterimol/B3: 2.7338
  Sterimol/B4: 8.78292  Sterimol/L: 18.4654 
 
 Surface and Volume Properties
  Accessible surface: 609.472  Positive charged surface: 321.609  Negative charged surface: 281.973  Volume: 329.75
  Hydrophobic surface: 471.074  Hydrophilic surface: 138.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01762300
IBS-ZINC01185627