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CHEMBRIDGE-ZINC01055122

 MMsINC code: MMs00654395
Type: Neutral
Formula: C8H10N2O3S
SMILES:   s1ccc(C(=O)N)c1NC(OCC)=O
InChI:   InChI=1/C8H10N2O3S/c1-2-13-8(12)10-7-5(6(9)11)3-4-14-7/h3-4H,2H2,1H3,(H2,9,11)(H,10,12)

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Potential Energy
Epot(MMFF94)=10.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -2.20813  SlogP: 1.4154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114847  Sterimol/B1: 2.37533  Sterimol/B2: 2.37623  Sterimol/B3: 3.51291
  Sterimol/B4: 5.25181  Sterimol/L: 13.2075 
 
 Surface and Volume Properties
  Accessible surface: 403.582  Positive charged surface: 240.443  Negative charged surface: 163.139  Volume: 185.125
  Hydrophobic surface: 233.467  Hydrophilic surface: 170.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.