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PUBCHEM-ZINC04179723

 MMsINC code: MMs03096625
Type: Neutral
Formula: C18H23NS
SMILES:   S(C(c1ccccc1)c1ccccc1)CCCN(C)C
InChI:   InChI=1/C18H23NS/c1-19(2)14-9-15-20-18(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18H,9,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.455 g/mol  logS: -4.21788  SlogP: 4.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978921  Sterimol/B1: 3.74811  Sterimol/B2: 3.94131  Sterimol/B3: 4.83993
  Sterimol/B4: 5.95211  Sterimol/L: 16.0771 
 
 Surface and Volume Properties
  Accessible surface: 576.673  Positive charged surface: 397.56  Negative charged surface: 179.113  Volume: 307.625
  Hydrophobic surface: 550.633  Hydrophilic surface: 26.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03096626
PUBCHEM-ZINC04179723