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CHEMDIV-ZINC01769928

 MMsINC code: MMs00867733
Type: Neutral
Formula: C20H22N4OS2
SMILES:   s1c2c(ncnc2SCC=C)c2c3c(CCCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C20H22N4OS2/c1-2-11-26-20-17-16(21-12-22-20)15-13-5-3-4-6-14(13)18(23-19(15)27-17)24-7-9-25-10-8-24/h2,12H,1,3-11H2

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Potential Energy
Epot(MMFF94)=115.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -7.03184  SlogP: 4.23294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445356  Sterimol/B1: 2.93274  Sterimol/B2: 3.13432  Sterimol/B3: 4.22072
  Sterimol/B4: 7.95772  Sterimol/L: 18.2484 
 
 Surface and Volume Properties
  Accessible surface: 648.826  Positive charged surface: 467.881  Negative charged surface: 175.813  Volume: 366.75
  Hydrophobic surface: 469.252  Hydrophilic surface: 179.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.