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PUBCHEM-ZINC05558021

 MMsINC code: MMs03306488
Type: Neutral
Formula: C19H15ClN2O4S
SMILES:   Clc1ccc(\N=C/2\S\C(=C\c3ccccc3OC)\C(=O)N\2C)cc1C(O)=O
InChI:   InChI=1/C19H15ClN2O4S/c1-22-17(23)16(9-11-5-3-4-6-15(11)26-2)27-19(22)21-12-7-8-14(20)13(10-12)18(24)25/h3-10H,1-2H3,(H,24,25)/b16-9-,21-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.858 g/mol  logS: -5.65737  SlogP: 4.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039605  Sterimol/B1: 2.71013  Sterimol/B2: 3.16643  Sterimol/B3: 4.46672
  Sterimol/B4: 6.31955  Sterimol/L: 18.178 
 
 Surface and Volume Properties
  Accessible surface: 616.282  Positive charged surface: 347.659  Negative charged surface: 268.623  Volume: 341.875
  Hydrophobic surface: 440.865  Hydrophilic surface: 175.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03306489
PUBCHEM-ZINC05558021