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ASINEX-ZINC04504689

 MMsINC code: MMs00345129
Type: Neutral
Formula: C14H9N3O3S
SMILES:   s1c2c(nc1NC(=O)c1ncccc1C(O)=O)cccc2
InChI:   InChI=1/C14H9N3O3S/c18-12(11-8(13(19)20)4-3-7-15-11)17-14-16-9-5-1-2-6-10(9)21-14/h1-7H,(H,19,20)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=69.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.31 g/mol  logS: -3.5059  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518835  Sterimol/B1: 2.89473  Sterimol/B2: 4.06523  Sterimol/B3: 4.26997
  Sterimol/B4: 5.36971  Sterimol/L: 16.0084 
 
 Surface and Volume Properties
  Accessible surface: 502.344  Positive charged surface: 284.22  Negative charged surface: 218.124  Volume: 252.625
  Hydrophobic surface: 328.66  Hydrophilic surface: 173.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00345130
ASINEX-ZINC04504689