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SIAL-ZINC00392076

 MMsINC code: MMs03912077
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1cc(ccc1N)C
InChI:   InChI=1/C10H14N2O4S/c1-6-3-4-8(11)9(5-6)17(15,16)12-7(2)10(13)14/h3-5,7,12H,11H2,1-2H3,(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=30.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -1.74071  SlogP: 0.32862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191129  Sterimol/B1: 2.37137  Sterimol/B2: 3.76418  Sterimol/B3: 4.49801
  Sterimol/B4: 6.7454  Sterimol/L: 12.1414 
 
 Surface and Volume Properties
  Accessible surface: 445.097  Positive charged surface: 248.263  Negative charged surface: 196.833  Volume: 223
  Hydrophobic surface: 222.904  Hydrophilic surface: 222.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03912078
SIAL-ZINC00392076