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ASINEX-ZINC01432364

 MMsINC code: MMs00254601
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1cccc1C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C16H13N3OS/c20-13-9-11(12-7-4-8-21-12)14-15(18-19-16(14)17-13)10-5-2-1-3-6-10/h1-8,11H,9H2,(H2,17,18,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=76.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -4.24437  SlogP: 3.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143231  Sterimol/B1: 3.11079  Sterimol/B2: 3.80611  Sterimol/B3: 4.51975
  Sterimol/B4: 5.43817  Sterimol/L: 12.8415 
 
 Surface and Volume Properties
  Accessible surface: 465.109  Positive charged surface: 265.232  Negative charged surface: 199.878  Volume: 266.75
  Hydrophobic surface: 328.957  Hydrophilic surface: 136.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.