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ASINEX-ZINC05027405

 MMsINC code: MMs00438830
Type: Neutral
Formula: C12H10N2O4S
SMILES:   S1\C(=C/c2ccccc2OCC(O)=O)\C(=O)NC1=N
InChI:   InChI=1/C12H10N2O4S/c13-12-14-11(17)9(19-12)5-7-3-1-2-4-8(7)18-6-10(15)16/h1-5H,6H2,(H,15,16)(H2,13,14,17)/b9-5-

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Potential Energy
Epot(MMFF94)=61.8203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -3.33764  SlogP: 1.28867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187831  Sterimol/B1: 2.31432  Sterimol/B2: 2.46503  Sterimol/B3: 2.87868
  Sterimol/B4: 7.71363  Sterimol/L: 14.8995 
 
 Surface and Volume Properties
  Accessible surface: 475.138  Positive charged surface: 256.181  Negative charged surface: 218.957  Volume: 232.75
  Hydrophobic surface: 190.396  Hydrophilic surface: 284.742
 
 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


MMs00438831
ASINEX-ZINC05027405