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ASINEX-ZINC00145457

 MMsINC code: MMs00082335
Type: Neutral
Formula: C14H11N3O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C14H11N3O3S2/c1-22(19,20)10-4-5-11-12(7-10)21-14(16-11)17-13(18)9-3-2-6-15-8-9/h2-8H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=65.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.392 g/mol  logS: -3.52427  SlogP: 2.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179435  Sterimol/B1: 2.01197  Sterimol/B2: 3.92611  Sterimol/B3: 4.19219
  Sterimol/B4: 4.30392  Sterimol/L: 18.45 
 
 Surface and Volume Properties
  Accessible surface: 528.689  Positive charged surface: 279.232  Negative charged surface: 249.457  Volume: 277.75
  Hydrophobic surface: 376.858  Hydrophilic surface: 151.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.