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ASINEX-ZINC05000698

 MMsINC code: MMs00429824
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(CC(=O)N2CCCCCC2)C1=O
InChI:   InChI=1/C19H20N2O5S/c22-16(20-9-3-1-2-4-10-20)12-21-17(23)15(27-19(21)26)11-13-5-7-14(8-6-13)18(24)25/h5-8,11H,1-4,9-10,12H2,(H,24,25)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.97657  SlogP: 2.8237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119776  Sterimol/B1: 3.07928  Sterimol/B2: 5.06244  Sterimol/B3: 6.07711
  Sterimol/B4: 6.29262  Sterimol/L: 14.3252 
 
 Surface and Volume Properties
  Accessible surface: 612.365  Positive charged surface: 366.644  Negative charged surface: 245.721  Volume: 344
  Hydrophobic surface: 391.057  Hydrophilic surface: 221.308
 
 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


MMs00429825
ASINEX-ZINC05000698