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ASINEX-ZINC04488370

 MMsINC code: MMs00342032
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cccc(C)c3C)c2cc1C
InChI:   InChI=1/C17H17N3OS2/c1-10-5-4-6-14(12(10)3)20-15(21)8-22-16-13-7-11(2)23-17(13)19-9-18-16/h4-7,9H,8H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=82.5681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -6.82954  SlogP: 4.34736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152633  Sterimol/B1: 2.57008  Sterimol/B2: 3.24824  Sterimol/B3: 5.00169
  Sterimol/B4: 5.46332  Sterimol/L: 18.7019 
 
 Surface and Volume Properties
  Accessible surface: 593.814  Positive charged surface: 340.864  Negative charged surface: 247.398  Volume: 316.25
  Hydrophobic surface: 461.601  Hydrophilic surface: 132.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.