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ASINEX-ZINC04491385

 MMsINC code: MMs00342926
Type: Neutral
Formula: C11H13N3O3S
SMILES:   S(\C(=N/N=C/c1cccc(C(OC)=O)c1O)\N)C
InChI:   InChI=1/C11H13N3O3S/c1-17-10(16)8-5-3-4-7(9(8)15)6-13-14-11(12)18-2/h3-6,15H,1-2H3,(H2,12,14)/b13-6+

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Potential Energy
Epot(MMFF94)=68.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -3.03863  SlogP: 1.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119149  Sterimol/B1: 2.127  Sterimol/B2: 2.45254  Sterimol/B3: 2.62752
  Sterimol/B4: 8.07971  Sterimol/L: 14.4314 
 
 Surface and Volume Properties
  Accessible surface: 492.61  Positive charged surface: 337.784  Negative charged surface: 154.826  Volume: 241.125
  Hydrophobic surface: 311.583  Hydrophilic surface: 181.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.