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ASINEX-ZINC00259904

MMsINC code: MMs00101609

Type: Neutral
Formula: C14H13N3O4S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C14H13N3O4S/c18-11(5-6-12(19)20)16-10-3-1-9(2-4-10)13(21)17-14-15-7-8-22-14/h1-4,7-8H,5-6H2,(H,16,18)(H,19,20)(H,15,17,21)

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Potential Energy
Epot(MMFF94)=54.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.341 g/mol  logS: -2.78801  SlogP: 2.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117044  Sterimol/B1: 2.18586  Sterimol/B2: 2.59712  Sterimol/B3: 3.45951
  Sterimol/B4: 5.16015  Sterimol/L: 20.2215 
 
 Surface and Volume Properties
  Accessible surface: 549.399  Positive charged surface: 319.604  Negative charged surface: 229.794  Volume: 274.5
  Hydrophobic surface: 340.071  Hydrophilic surface: 209.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00101610
ASINEX-ZINC00259904