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IBS-ZINC05451755

 MMsINC code: MMs01948503
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cccc1CNC(=O)\C=C\1/NCCc2c/1cc1OCCCOc1c2
InChI:   InChI=1/C19H20N2O3S/c22-19(21-12-14-3-1-8-25-14)11-16-15-10-18-17(23-6-2-7-24-18)9-13(15)4-5-20-16/h1,3,8-11,20H,2,4-7,12H2,(H,21,22)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.07913  SlogP: 2.97877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301554  Sterimol/B1: 2.79904  Sterimol/B2: 3.53032  Sterimol/B3: 4.40843
  Sterimol/B4: 8.03993  Sterimol/L: 17.7379 
 
 Surface and Volume Properties
  Accessible surface: 610.097  Positive charged surface: 410.834  Negative charged surface: 199.264  Volume: 331.625
  Hydrophobic surface: 515.928  Hydrophilic surface: 94.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01948504
IBS-ZINC05451755