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ASINEX-ZINC01431312

 MMsINC code: MMs00254488
Type: Neutral
Formula: C15H13N3O4S
SMILES:   s1nc(nc1NC(=O)C1OC(=O)c2c(C1)cccc2)CC(=O)C
InChI:   InChI=1/C15H13N3O4S/c1-8(19)6-12-16-15(23-18-12)17-13(20)11-7-9-4-2-3-5-10(9)14(21)22-11/h2-5,11H,6-7H2,1H3,(H,16,17,18,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=72.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -4.09068  SlogP: 1.38974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0290142  Sterimol/B1: 2.41278  Sterimol/B2: 3.65822  Sterimol/B3: 4.52432
  Sterimol/B4: 5.29068  Sterimol/L: 18.6664 
 
 Surface and Volume Properties
  Accessible surface: 557.218  Positive charged surface: 336.712  Negative charged surface: 220.506  Volume: 284.125
  Hydrophobic surface: 370.936  Hydrophilic surface: 186.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.