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ASINEX-ZINC00175334

 MMsINC code: MMs00084591
Type: Neutral
Formula: C12H12N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C)C(OCC)=O
InChI:   InChI=1/C12H12N2O3S/c1-3-17-11(16)8-4-5-9-10(6-8)18-12(14-9)13-7(2)15/h4-6H,3H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=38.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -3.59012  SlogP: 2.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771011  Sterimol/B1: 2.37547  Sterimol/B2: 2.37642  Sterimol/B3: 2.82869
  Sterimol/B4: 5.21705  Sterimol/L: 17.5002 
 
 Surface and Volume Properties
  Accessible surface: 494.488  Positive charged surface: 292.834  Negative charged surface: 201.654  Volume: 235.75
  Hydrophobic surface: 350.011  Hydrophilic surface: 144.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.