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ASINEX-ZINC00781423

 MMsINC code: MMs00161280
Type: Neutral
Formula: C20H13ClN2O4S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C(/C(=O)NCc1sccc1)\C#N
InChI:   InChI=1/C20H13ClN2O4S/c21-17-5-3-12(9-16(17)20(25)26)18-6-4-14(27-18)8-13(10-22)19(24)23-11-15-2-1-7-28-15/h1-9H,11H2,(H,23,24)(H,25,26)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.853 g/mol  logS: -6.8488  SlogP: 4.84948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014906  Sterimol/B1: 2.77092  Sterimol/B2: 3.95574  Sterimol/B3: 4.43887
  Sterimol/B4: 8.10207  Sterimol/L: 18.0964 
 
 Surface and Volume Properties
  Accessible surface: 650.345  Positive charged surface: 299.175  Negative charged surface: 351.17  Volume: 354.75
  Hydrophobic surface: 473.358  Hydrophilic surface: 176.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00161281
ASINEX-ZINC00781423