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PUBCHEM-ZINC05955774

 MMsINC code: MMs03459317
Type: Neutral
Formula: C19H15ClN2O4S
SMILES:   Clc1cc(\C=C\2/S\C(=N\c3ccc(cc3)C(O)=O)\N(C)C/2=O)c(OC)cc1
InChI:   InChI=1/C19H15ClN2O4S/c1-22-17(23)16(10-12-9-13(20)5-8-15(12)26-2)27-19(22)21-14-6-3-11(4-7-14)18(24)25/h3-10H,1-2H3,(H,24,25)/b16-10+,21-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.188 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: 0.0681785  Sterimol/B1: 4.06533  Sterimol/B2: 4.0948  Sterimol/B3: 5.07849
  Sterimol/B4: 5.55001  Sterimol/L: 18.0971 
 
 Surface and Volume Properties
  Accessible surface: 625.059  Positive charged surface: 342.223  Negative charged surface: 282.837  Volume: 342.875
  Hydrophobic surface: 440.027  Hydrophilic surface: 185.032
 
 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


MMs03459318
PUBCHEM-ZINC05955774