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ASINEX-ZINC00421586

 MMsINC code: MMs00133802
Type: Neutral
Formula: C14H14N4O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)C)c1nc(N)cc(O)n1
InChI:   InChI=1/C14H14N4O3S/c1-8(19)9-2-4-10(5-3-9)16-13(21)7-22-14-17-11(15)6-12(20)18-14/h2-6H,7H2,1H3,(H,16,21)(H3,15,17,18,20)

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Potential Energy
Epot(MMFF94)=37.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.357 g/mol  logS: -4.20103  SlogP: 1.6978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100793  Sterimol/B1: 2.51471  Sterimol/B2: 2.98563  Sterimol/B3: 4.03497
  Sterimol/B4: 4.30022  Sterimol/L: 19.5842 
 
 Surface and Volume Properties
  Accessible surface: 569.691  Positive charged surface: 336.294  Negative charged surface: 233.398  Volume: 279.75
  Hydrophobic surface: 272.76  Hydrophilic surface: 296.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.