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CHEMDIV-ZINC04565098

 MMsINC code: MMs00937880
Type: Neutral
Formula: C22H23N3S
SMILES:   s1cccc1C1N(C(C)(C)C)C(=NN1c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3S/c1-22(2,3)24-20(17-11-6-4-7-12-17)23-25(18-13-8-5-9-14-18)21(24)19-15-10-16-26-19/h4-16,21H,1-3H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=136.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.513 g/mol  logS: -5.70229  SlogP: 5.8247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189794  Sterimol/B1: 2.79493  Sterimol/B2: 3.45903  Sterimol/B3: 5.65504
  Sterimol/B4: 8.47428  Sterimol/L: 15.0353 
 
 Surface and Volume Properties
  Accessible surface: 589.416  Positive charged surface: 323.734  Negative charged surface: 265.682  Volume: 362.75
  Hydrophobic surface: 540.981  Hydrophilic surface: 48.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.