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NCID-ZINC04984513

 MMsINC code: MMs02424369
Type: Neutral
Formula: C18H17S+
SMILES:   [S+]1(CC(=CC(=C1)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C18H17S/c1-19-13-17(15-8-4-2-5-9-15)12-18(14-19)16-10-6-3-7-11-16/h2-13H,14H2,1H3/q+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.4 g/mol  logS: -4.93425  SlogP: 4.3728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104435  Sterimol/B1: 2.13449  Sterimol/B2: 2.99469  Sterimol/B3: 4.31959
  Sterimol/B4: 8.72543  Sterimol/L: 14.5433 
 
 Surface and Volume Properties
  Accessible surface: 533.723  Positive charged surface: 324.511  Negative charged surface: 209.212  Volume: 282
  Hydrophobic surface: 483.659  Hydrophilic surface: 50.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02424370
NCID-ZINC04984513