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ENAMINE-ZINC03554312

 MMsINC code: MMs01505540
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c(C)c(nc1NC(=O)c1cc(OC)ccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N2O3S/c1-12-17(13-7-9-15(23-2)10-8-13)20-19(25-12)21-18(22)14-5-4-6-16(11-14)24-3/h4-11H,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.63557  SlogP: 4.38802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107198  Sterimol/B1: 2.33928  Sterimol/B2: 2.51498  Sterimol/B3: 3.4037
  Sterimol/B4: 7.45194  Sterimol/L: 21.5806 
 
 Surface and Volume Properties
  Accessible surface: 614.634  Positive charged surface: 395.369  Negative charged surface: 219.265  Volume: 330.875
  Hydrophobic surface: 533.314  Hydrophilic surface: 81.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.