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MAYBRIDGE-ZINC02146188

 MMsINC code: MMs02158517
Type: Neutral
Formula: C11H11N3O3S
SMILES:   s1c2cc(ccc2nc1N\C=N\O)C(OCC)=O
InChI:   InChI=1/C11H11N3O3S/c1-2-17-10(15)7-3-4-8-9(5-7)18-11(14-8)12-6-13-16/h3-6,16H,2H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=49.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.293 g/mol  logS: -3.29426  SlogP: 2.3024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00626993  Sterimol/B1: 2.37534  Sterimol/B2: 2.37664  Sterimol/B3: 3.44174
  Sterimol/B4: 5.67705  Sterimol/L: 16.5798 
 
 Surface and Volume Properties
  Accessible surface: 486.473  Positive charged surface: 301.542  Negative charged surface: 184.931  Volume: 231.125
  Hydrophobic surface: 281.892  Hydrophilic surface: 204.581
 
 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.