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ENAMINE-ZINC03364569

 MMsINC code: MMs01397799
Type: Neutral
Formula: C20H23N3OS
SMILES:   S(Cc1ccccc1C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3OS/c1-14(2)23-19(16-9-11-18(24-4)12-10-16)21-22-20(23)25-13-17-8-6-5-7-15(17)3/h5-12,14H,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=92.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -7.13281  SlogP: 5.49722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708543  Sterimol/B1: 2.28536  Sterimol/B2: 4.64988  Sterimol/B3: 4.68794
  Sterimol/B4: 6.49592  Sterimol/L: 20.0735 
 
 Surface and Volume Properties
  Accessible surface: 631.023  Positive charged surface: 388.426  Negative charged surface: 242.597  Volume: 352.375
  Hydrophobic surface: 528.941  Hydrophilic surface: 102.082
 
 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.