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PUBCHEM-ZINC06345361

 MMsINC code: MMs03678839
Type: Neutral
Formula: C19H26N2OS2
SMILES:   s1c2c(nc1SC/1CCCCCCCCCC\C\1=N/O)cccc2
InChI:   InChI=1/C19H26N2OS2/c22-21-16-12-7-5-3-1-2-4-6-8-13-18(16)24-19-20-15-11-9-10-14-17(15)23-19/h9-11,14,18,22H,1-8,12-13H2/b21-16+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=183.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.562 g/mol  logS: -7.56709  SlogP: 6.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222684  Sterimol/B1: 3.06434  Sterimol/B2: 4.35647  Sterimol/B3: 5.67119
  Sterimol/B4: 7.3206  Sterimol/L: 15.4315 
 
 Surface and Volume Properties
  Accessible surface: 577.783  Positive charged surface: 368.581  Negative charged surface: 209.201  Volume: 350.5
  Hydrophobic surface: 474.429  Hydrophilic surface: 103.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.