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PUBCHEM-ZINC06475402

 MMsINC code: MMs03755305
Type: Neutral
Formula: C23H18N4S
SMILES:   s1cc(nc1C(n1nnc2c1cccc2)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H18N4S/c1-3-9-17(10-4-1)15-22(27-21-14-8-7-13-19(21)25-26-27)23-24-20(16-28-23)18-11-5-2-6-12-18/h1-14,16,22H,15H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=85.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.491 g/mol  logS: -5.74457  SlogP: 5.48237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145768  Sterimol/B1: 2.58608  Sterimol/B2: 3.65596  Sterimol/B3: 5.64146
  Sterimol/B4: 8.34551  Sterimol/L: 16.6927 
 
 Surface and Volume Properties
  Accessible surface: 641.306  Positive charged surface: 318.953  Negative charged surface: 322.352  Volume: 370.375
  Hydrophobic surface: 597.183  Hydrophilic surface: 44.123
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.