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ASINEX-ZINC04386974

 MMsINC code: MMs00331818
Type: Neutral
Formula: C17H15N3OS
SMILES:   s1ccc(C)c1C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C17H15N3OS/c1-10-7-8-22-16(10)12-9-13(21)18-17-14(12)15(19-20-17)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H2,18,19,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.393 g/mol  logS: -4.40484  SlogP: 3.92072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272402  Sterimol/B1: 3.10993  Sterimol/B2: 3.28283  Sterimol/B3: 4.99479
  Sterimol/B4: 7.60543  Sterimol/L: 13.0735 
 
 Surface and Volume Properties
  Accessible surface: 493.141  Positive charged surface: 267.873  Negative charged surface: 225.268  Volume: 284.5
  Hydrophobic surface: 368.375  Hydrophilic surface: 124.766
 
 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.