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PUBCHEM-ZINC05139338

 MMsINC code: MMs03211335
Type: Neutral
Formula: C19H22N2S
SMILES:   S(CCN(CC)CC)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C19H22N2S/c1-3-21(4-2)13-14-22-19-15-9-5-7-11-17(15)20-18-12-8-6-10-16(18)19/h5-12H,3-4,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.465 g/mol  logS: -5.39381  SlogP: 4.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09797  Sterimol/B1: 3.28978  Sterimol/B2: 4.36564  Sterimol/B3: 4.84988
  Sterimol/B4: 7.63659  Sterimol/L: 13.9278 
 
 Surface and Volume Properties
  Accessible surface: 575.533  Positive charged surface: 361.738  Negative charged surface: 205.737  Volume: 321.75
  Hydrophobic surface: 481.65  Hydrophilic surface: 93.883
 
 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


MMs03211336
PUBCHEM-ZINC05139338