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ASINEX-ZINC00184021

 MMsINC code: MMs00087247
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C17H17N3OS2/c1-10-3-5-13(11(2)7-10)19-16(21)9-22-17-20-14-6-4-12(18)8-15(14)23-17/h3-8H,9,18H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=76.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -6.04483  SlogP: 4.22614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092092  Sterimol/B1: 2.68986  Sterimol/B2: 2.81219  Sterimol/B3: 4.10068
  Sterimol/B4: 5.07307  Sterimol/L: 20.2837 
 
 Surface and Volume Properties
  Accessible surface: 614.694  Positive charged surface: 346.517  Negative charged surface: 268.177  Volume: 316.125
  Hydrophobic surface: 459.849  Hydrophilic surface: 154.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.