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PUBCHEM-ZINC01388763

 MMsINC code: MMs02800790
Type: Neutral
Formula: C18H24N2O3S
SMILES:   S(=O)(=O)(c1c(cc(nc1OCCN(C)C)C)C)c1ccccc1C
InChI:   InChI=1/C18H24N2O3S/c1-13-8-6-7-9-16(13)24(21,22)17-14(2)12-15(3)19-18(17)23-11-10-20(4)5/h6-9,12H,10-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -2.98515  SlogP: 2.78006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154856  Sterimol/B1: 2.71615  Sterimol/B2: 3.72762  Sterimol/B3: 4.29247
  Sterimol/B4: 9.85967  Sterimol/L: 13.1407 
 
 Surface and Volume Properties
  Accessible surface: 565.677  Positive charged surface: 386.608  Negative charged surface: 179.07  Volume: 334.625
  Hydrophobic surface: 516.259  Hydrophilic surface: 49.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02800791
PUBCHEM-ZINC01388763