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ASINEX-ZINC01342846

 MMsINC code: MMs00240587
Type: Neutral
Formula: C18H15N3OS2
SMILES:   s1c2nc3cc(ccc3cc2c(N)c1C(=O)NCc1sccc1)C
InChI:   InChI=1/C18H15N3OS2/c1-10-4-5-11-8-13-15(19)16(24-18(13)21-14(11)7-10)17(22)20-9-12-3-2-6-23-12/h2-8H,9,19H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=58.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -6.30677  SlogP: 4.59802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152472  Sterimol/B1: 2.39075  Sterimol/B2: 3.35153  Sterimol/B3: 3.86434
  Sterimol/B4: 7.13183  Sterimol/L: 18.6468 
 
 Surface and Volume Properties
  Accessible surface: 591.467  Positive charged surface: 295.051  Negative charged surface: 286.062  Volume: 313.75
  Hydrophobic surface: 474.607  Hydrophilic surface: 116.86
 
 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.