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CHEMBLOCK-ZINC00617722

 MMsINC code: MMs00505761
Type: Neutral
Formula: C13H11N3O3S
SMILES:   s1cnnc1NC(=O)C1CC(OC1c1ccccc1)=O
InChI:   InChI=1/C13H11N3O3S/c17-10-6-9(12(18)15-13-16-14-7-20-13)11(19-10)8-4-2-1-3-5-8/h1-5,7,9,11H,6H2,(H,15,16,18)/t9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=46.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.315 g/mol  logS: -3.48849  SlogP: 1.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225899  Sterimol/B1: 2.097  Sterimol/B2: 3.52712  Sterimol/B3: 4.07618
  Sterimol/B4: 6.92955  Sterimol/L: 13.3907 
 
 Surface and Volume Properties
  Accessible surface: 458.28  Positive charged surface: 253.455  Negative charged surface: 204.825  Volume: 245.25
  Hydrophobic surface: 289.188  Hydrophilic surface: 169.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.