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ASINEX-ZINC01356400

 MMsINC code: MMs00244491
Type: Neutral
Formula: C19H21N3OS2
SMILES:   s1c(nnc1N(C(=O)c1sccc1)CC)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H21N3OS2/c1-5-22(17(23)15-7-6-12-24-15)18-21-20-16(25-18)13-8-10-14(11-9-13)19(2,3)4/h6-12H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=139.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -8.02621  SlogP: 5.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226553  Sterimol/B1: 2.33926  Sterimol/B2: 2.81915  Sterimol/B3: 4.39183
  Sterimol/B4: 6.76818  Sterimol/L: 19.7057 
 
 Surface and Volume Properties
  Accessible surface: 613.643  Positive charged surface: 338.13  Negative charged surface: 275.512  Volume: 347.5
  Hydrophobic surface: 470.303  Hydrophilic surface: 143.34
 
 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.