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ASINEX-ZINC00257707

 MMsINC code: MMs00101055
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)c2ccccc2)C1
InChI:   InChI=1/C19H15N3O2S/c23-16-10-13(17-7-4-8-25-17)9-15-14(16)11-20-19(21-15)22-18(24)12-5-2-1-3-6-12/h1-8,11,13H,9-10H2,(H,20,21,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=52.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -4.89369  SlogP: 3.70307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197656  Sterimol/B1: 3.30989  Sterimol/B2: 3.52028  Sterimol/B3: 3.72532
  Sterimol/B4: 6.68175  Sterimol/L: 18.7563 
 
 Surface and Volume Properties
  Accessible surface: 587.185  Positive charged surface: 324.764  Negative charged surface: 262.421  Volume: 316.75
  Hydrophobic surface: 476.93  Hydrophilic surface: 110.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.