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PUBCHEM-ZINC06475288

 MMsINC code: MMs03755183
Type: Neutral
Formula: C19H21N3S
SMILES:   S(Cc1ccccc1)C1(n2nnc3c2cccc3)CCCCC1
InChI:   InChI=1/C19H21N3S/c1-3-9-16(10-4-1)15-23-19(13-7-2-8-14-19)22-18-12-6-5-11-17(18)20-21-22/h1,3-6,9-12H,2,7-8,13-15H2

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Potential Energy
Epot(MMFF94)=78.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -5.33755  SlogP: 5.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13712  Sterimol/B1: 3.3427  Sterimol/B2: 4.33995  Sterimol/B3: 4.40741
  Sterimol/B4: 7.18255  Sterimol/L: 14.4934 
 
 Surface and Volume Properties
  Accessible surface: 550.617  Positive charged surface: 317.679  Negative charged surface: 232.938  Volume: 323.625
  Hydrophobic surface: 489.77  Hydrophilic surface: 60.847
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.