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ENAMINE-ZINC03176837

 MMsINC code: MMs01296066
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)c(OC)ccc2
InChI:   InChI=1/C19H20N2O2S/c1-19(2,3)13-10-8-12(9-11-13)17(22)21-18-20-16-14(23-4)6-5-7-15(16)24-18/h5-11H,1-4H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -6.71168  SlogP: 4.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179052  Sterimol/B1: 2.37514  Sterimol/B2: 4.56054  Sterimol/B3: 4.87409
  Sterimol/B4: 5.3523  Sterimol/L: 18.166 
 
 Surface and Volume Properties
  Accessible surface: 597.195  Positive charged surface: 372.57  Negative charged surface: 224.624  Volume: 326.875
  Hydrophobic surface: 462.39  Hydrophilic surface: 134.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.