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ASINEX-ZINC00282258

 MMsINC code: MMs00107618
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C17H17N3OS2/c1-11(12-5-3-2-4-6-12)19-16(21)10-22-17-20-14-8-7-13(18)9-15(14)23-17/h2-9,11H,10,18H2,1H3,(H,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -5.68169  SlogP: 3.9435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271019  Sterimol/B1: 2.29617  Sterimol/B2: 2.85438  Sterimol/B3: 4.76147
  Sterimol/B4: 6.56282  Sterimol/L: 19.1182 
 
 Surface and Volume Properties
  Accessible surface: 614.081  Positive charged surface: 339.585  Negative charged surface: 274.496  Volume: 318.375
  Hydrophobic surface: 439.049  Hydrophilic surface: 175.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.