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PUBCHEM-ZINC02039479

 MMsINC code: MMs02862579
Type: Neutral
Formula: C18H21NOS
SMILES:   S1c2c(cccc2)C(OCCN(C)C)Cc2c1cccc2
InChI:   InChI=1/C18H21NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.4281  SlogP: 4.10867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202293  Sterimol/B1: 3.61832  Sterimol/B2: 4.45122  Sterimol/B3: 4.60132
  Sterimol/B4: 6.27893  Sterimol/L: 12.8236 
 
 Surface and Volume Properties
  Accessible surface: 512.78  Positive charged surface: 351.183  Negative charged surface: 161.597  Volume: 303.75
  Hydrophobic surface: 482.077  Hydrophilic surface: 30.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02862580
PUBCHEM-ZINC02039479