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PUBCHEM-ZINC02019281

 MMsINC code: MMs02854940
Type: Neutral
Formula: C19H23NO2S
SMILES:   S(Cc1ccccc1)c1ccccc1CC(OCCN(C)C)=O
InChI:   InChI=1/C19H23NO2S/c1-20(2)12-13-22-19(21)14-17-10-6-7-11-18(17)23-15-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.464 g/mol  logS: -4.51527  SlogP: 3.89257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914533  Sterimol/B1: 2.90128  Sterimol/B2: 4.20158  Sterimol/B3: 4.86245
  Sterimol/B4: 9.56152  Sterimol/L: 13.8714 
 
 Surface and Volume Properties
  Accessible surface: 638.697  Positive charged surface: 446.009  Negative charged surface: 192.689  Volume: 335.625
  Hydrophobic surface: 589.892  Hydrophilic surface: 48.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02854941
PUBCHEM-ZINC02019281