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PUBCHEM-ZINC04782569

 MMsINC code: MMs03170964
Type: Neutral
Formula: C22H20N6OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCc2ccccc2)/C/1=N\c1[nH]
ncn1
InChI:   InChI=1/C22H20N6OS2/c1-2-27-16-10-6-7-11-17(16)30-20(27)18-19(29)28(13-12-15-8-4-3-5-9-15)22(31-18)25-21-23-14-24-26-21/h3-11,14H,2,12-13H2,1H3,(H,23,24,26)/b20-18+,25-22-

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Potential Energy
Epot(MMFF94)=112.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.575 g/mol  logS: -6.91001  SlogP: 4.41157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258943  Sterimol/B1: 2.11535  Sterimol/B2: 4.33583  Sterimol/B3: 6.19037
  Sterimol/B4: 7.38954  Sterimol/L: 19.0775 
 
 Surface and Volume Properties
  Accessible surface: 706.23  Positive charged surface: 433.819  Negative charged surface: 272.412  Volume: 403.375
  Hydrophobic surface: 476.297  Hydrophilic surface: 229.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.