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ASINEX-ZINC02550840

 MMsINC code: MMs00274677
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S(CC(=O)NCc1ccccc1)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C15H14N4O2S/c20-13(16-9-11-5-2-1-3-6-11)10-22-15-17-14(18-19-15)12-7-4-8-21-12/h1-8H,9-10H2,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=50.8299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -5.8001  SlogP: 2.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348916  Sterimol/B1: 3.48875  Sterimol/B2: 3.61717  Sterimol/B3: 3.61838
  Sterimol/B4: 7.08844  Sterimol/L: 17.2267 
 
 Surface and Volume Properties
  Accessible surface: 586.997  Positive charged surface: 325.141  Negative charged surface: 261.856  Volume: 287.875
  Hydrophobic surface: 400.503  Hydrophilic surface: 186.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.