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PUBCHEM-ZINC05597683

 MMsINC code: MMs03318659
Type: Neutral
Formula: C20H22N4S
SMILES:   S(\C(=N\c1ccccc1)\C(n1nnc2c1cccc2)(CCC)C=C)C
InChI:   InChI=1/C20H22N4S/c1-4-15-20(5-2,19(25-3)21-16-11-7-6-8-12-16)24-18-14-10-9-13-17(18)22-23-24/h5-14H,2,4,15H2,1,3H3/b21-19-/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.49 g/mol  logS: -5.88892  SlogP: 5.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182811  Sterimol/B1: 1.969  Sterimol/B2: 3.47569  Sterimol/B3: 5.35726
  Sterimol/B4: 8.10474  Sterimol/L: 16.289 
 
 Surface and Volume Properties
  Accessible surface: 576.315  Positive charged surface: 324.938  Negative charged surface: 251.377  Volume: 348.875
  Hydrophobic surface: 473.628  Hydrophilic surface: 102.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.