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ENAMINE-ZINC06850266

 MMsINC code: MMs01705712
Type: Neutral
Formula: C20H23N3OS
SMILES:   S(Cc1ccc(cc1)C(C)C)c1nnc(n1C)-c1ccccc1OC
InChI:   InChI=1/C20H23N3OS/c1-14(2)16-11-9-15(10-12-16)13-25-20-22-21-19(23(20)3)17-7-5-6-8-18(17)24-4/h5-12,14H,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=78.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -7.50883  SlogP: 5.532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286935  Sterimol/B1: 2.70422  Sterimol/B2: 4.07403  Sterimol/B3: 4.6392
  Sterimol/B4: 5.23553  Sterimol/L: 20.4032 
 
 Surface and Volume Properties
  Accessible surface: 656.066  Positive charged surface: 440.488  Negative charged surface: 215.579  Volume: 354.875
  Hydrophobic surface: 539.076  Hydrophilic surface: 116.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.