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PUBCHEM-ZINC05950766

 MMsINC code: MMs03457331
Type: Neutral
Formula: C14H16N2O2S
SMILES:   s1c(C)c(nc1NC(=O)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C14H16N2O2S/c1-4-12(17)15-14-16-13(9(2)19-14)10-5-7-11(18-3)8-6-10/h5-8H,4H2,1-3H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -4.02642  SlogP: 3.47562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210598  Sterimol/B1: 2.80568  Sterimol/B2: 2.94665  Sterimol/B3: 4.23876
  Sterimol/B4: 4.98262  Sterimol/L: 18.2435 
 
 Surface and Volume Properties
  Accessible surface: 512.853  Positive charged surface: 339.127  Negative charged surface: 173.726  Volume: 261.375
  Hydrophobic surface: 415.044  Hydrophilic surface: 97.809
 
 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.