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ASINEX-ZINC04434753

 MMsINC code: MMs00335639
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S(Cc1oc(cc1)C(O)=O)c1[nH]nc(n1)Cc1ccccc1
InChI:   InChI=1/C15H13N3O3S/c19-14(20)12-7-6-11(21-12)9-22-15-16-13(17-18-15)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,20)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=54.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -4.88306  SlogP: 3.24537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514961  Sterimol/B1: 2.72945  Sterimol/B2: 3.21548  Sterimol/B3: 3.93852
  Sterimol/B4: 6.55993  Sterimol/L: 17.7147 
 
 Surface and Volume Properties
  Accessible surface: 570.949  Positive charged surface: 319.883  Negative charged surface: 251.066  Volume: 283.25
  Hydrophobic surface: 338.77  Hydrophilic surface: 232.179
 
 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


MMs00335640
ASINEX-ZINC04434753