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ASINEX-ZINC04861850

 MMsINC code: MMs00388531
Type: Tautomer
Formula: C22H26N4S
SMILES:   S=C(N(CCc1[nH]c2c(n1)cccc2)C1CCCC1)NCc1ccccc1
InChI:   InChI=1/C22H26N4S/c27-22(23-16-17-8-2-1-3-9-17)26(18-10-4-5-11-18)15-14-21-24-19-12-6-7-13-20(19)25-21/h1-3,6-9,12-13,18H,4-5,10-11,14-16H2,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -5.75663  SlogP: 4.69107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580973  Sterimol/B1: 3.49831  Sterimol/B2: 4.12785  Sterimol/B3: 4.18549
  Sterimol/B4: 6.45791  Sterimol/L: 19.9431 
 
 Surface and Volume Properties
  Accessible surface: 674.263  Positive charged surface: 414.697  Negative charged surface: 259.566  Volume: 378.375
  Hydrophobic surface: 579.527  Hydrophilic surface: 94.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00388530
ASINEX-ZINC04861850