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ASINEX-ZINC04986713

 MMsINC code: MMs00423404
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1cccc1CNC(=O)C1N(CC(O)C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C17H19N3O3S/c21-13-9-15(16(22)18-10-14-7-4-8-24-14)20(11-13)17(23)19-12-5-2-1-3-6-12/h1-8,13,15,21H,9-11H2,(H,18,22)(H,19,23)/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=61.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.21741  SlogP: 2.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549586  Sterimol/B1: 2.33803  Sterimol/B2: 3.18868  Sterimol/B3: 3.55149
  Sterimol/B4: 9.51604  Sterimol/L: 17.6122 
 
 Surface and Volume Properties
  Accessible surface: 609.387  Positive charged surface: 356.944  Negative charged surface: 252.443  Volume: 319.375
  Hydrophobic surface: 493.505  Hydrophilic surface: 115.882
 
 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.