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PUBCHEM-ZINC03622757

 MMsINC code: MMs03024785
Type: Neutral
Formula: C18H20N2S
SMILES:   s1c2c(c3c1cccc3)cccc2CN1CCN(CC1)C
InChI:   InChI=1/C18H20N2S/c1-19-9-11-20(12-10-19)13-14-5-4-7-16-15-6-2-3-8-17(15)21-18(14)16/h2-8H,9-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -4.65017  SlogP: 4.0683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852371  Sterimol/B1: 2.47778  Sterimol/B2: 2.79049  Sterimol/B3: 4.60275
  Sterimol/B4: 7.72768  Sterimol/L: 14.8702 
 
 Surface and Volume Properties
  Accessible surface: 529.985  Positive charged surface: 366.724  Negative charged surface: 152.404  Volume: 296.75
  Hydrophobic surface: 520.397  Hydrophilic surface: 9.588
 
 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


MMs03024786
PUBCHEM-ZINC03622757