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ASINEX-ZINC00911857

MMsINC code: MMs00216685

Type: Neutral
Formula: C17H16N4O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)c1cc(N)cc(N)c1)C(OCC)=O
InChI:   InChI=1/C17H16N4O3S/c1-2-24-16(23)9-3-4-13-14(7-9)25-17(20-13)21-15(22)10-5-11(18)8-12(19)6-10/h3-8H,2,18-19H2,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=77.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.406 g/mol  logS: -4.79242  SlogP: 2.8897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00237139  Sterimol/B1: 2.37518  Sterimol/B2: 2.3765  Sterimol/B3: 3.67228
  Sterimol/B4: 5.48769  Sterimol/L: 20.8347 
 
 Surface and Volume Properties
  Accessible surface: 619.321  Positive charged surface: 378.34  Negative charged surface: 240.981  Volume: 317.375
  Hydrophobic surface: 368.369  Hydrophilic surface: 250.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.