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ASINEX-ZINC00188973

 MMsINC code: MMs00088271
Type: Neutral
Formula: C14H11N3O3S
SMILES:   s1ccnc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChI:   InChI=1/C14H11N3O3S/c18-11-5-6-12(19)17(11)10-3-1-9(2-4-10)13(20)16-14-15-7-8-21-14/h1-4,7-8H,5-6H2,(H,15,16,20)

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Potential Energy
Epot(MMFF94)=63.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.326 g/mol  logS: -3.22233  SlogP: 2.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262101  Sterimol/B1: 2.45888  Sterimol/B2: 3.30323  Sterimol/B3: 3.93503
  Sterimol/B4: 4.96768  Sterimol/L: 16.9107 
 
 Surface and Volume Properties
  Accessible surface: 505.743  Positive charged surface: 273.429  Negative charged surface: 232.313  Volume: 257.875
  Hydrophobic surface: 358.678  Hydrophilic surface: 147.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.