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ASINEX-ZINC06678336

 MMsINC code: MMs00442543
Type: Neutral
Formula: C16H19N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1ccc(cc1)CC)C
InChI:   InChI=1/C16H19N3OS/c1-4-11-5-7-12(8-6-11)14-13-9(2)18-19-15(13)17-16(20)10(3)21-14/h5-8,10,14H,4H2,1-3H3,(H2,17,18,19,20)/t10-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=117.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -4.84619  SlogP: 3.53919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884014  Sterimol/B1: 3.06628  Sterimol/B2: 3.62155  Sterimol/B3: 4.46772
  Sterimol/B4: 6.88813  Sterimol/L: 14.8664 
 
 Surface and Volume Properties
  Accessible surface: 511.258  Positive charged surface: 322.946  Negative charged surface: 188.312  Volume: 285.375
  Hydrophobic surface: 332.103  Hydrophilic surface: 179.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.