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PUBCHEM-ZINC02221099

 MMsINC code: MMs02884278
Type: Neutral
Formula: C20H20N2S
SMILES:   s1c2n(c3c(cc(cc3)CC)c2nc1C)CCc1ccccc1
InChI:   InChI=1/C20H20N2S/c1-3-15-9-10-18-17(13-15)19-20(23-14(2)21-19)22(18)12-11-16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=72.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -5.8292  SlogP: 5.63086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286492  Sterimol/B1: 2.13523  Sterimol/B2: 2.44796  Sterimol/B3: 3.45636
  Sterimol/B4: 10.0446  Sterimol/L: 16.6726 
 
 Surface and Volume Properties
  Accessible surface: 606.477  Positive charged surface: 342.162  Negative charged surface: 257.827  Volume: 325.75
  Hydrophobic surface: 561.536  Hydrophilic surface: 44.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.