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ENAMINE-ZINC02619540

 MMsINC code: MMs01254422
Type: Neutral
Formula: C18H20ClN3OS
SMILES:   Clc1ccccc1Cn1nc(c2cc(sc12)C(=O)NC(C)(C)C)C
InChI:   InChI=1/C18H20ClN3OS/c1-11-13-9-15(16(23)20-18(2,3)4)24-17(13)22(21-11)10-12-7-5-6-8-14(12)19/h5-9H,10H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=112.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.897 g/mol  logS: -6.07612  SlogP: 4.90262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711488  Sterimol/B1: 2.2518  Sterimol/B2: 2.78699  Sterimol/B3: 4.56732
  Sterimol/B4: 9.36209  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 602.018  Positive charged surface: 345.129  Negative charged surface: 251.212  Volume: 335.875
  Hydrophobic surface: 498.956  Hydrophilic surface: 103.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.