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PUBCHEM-ZINC00559868

 MMsINC code: MMs02703102
Type: Neutral
Formula: C18H20N2O3S
SMILES:   S=C(Nc1ccc(cc1)CC)NC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C18H20N2O3S/c1-4-12-8-10-13(11-9-12)19-18(24)20-17(21)16-14(22-2)6-5-7-15(16)23-3/h5-11H,4H2,1-3H3,(H2,19,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -5.90826  SlogP: 3.39297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033451  Sterimol/B1: 2.88793  Sterimol/B2: 4.45512  Sterimol/B3: 5.25296
  Sterimol/B4: 6.56854  Sterimol/L: 18.588 
 
 Surface and Volume Properties
  Accessible surface: 625.516  Positive charged surface: 424.94  Negative charged surface: 200.576  Volume: 326.25
  Hydrophobic surface: 484.815  Hydrophilic surface: 140.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.