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PUBCHEM-ZINC00414551

 MMsINC code: MMs02678987
Type: Neutral
Formula: C9H10N2O4S
SMILES:   s1cccc1C(=O)NC(CC(=O)N)C(O)=O
InChI:   InChI=1/C9H10N2O4S/c10-7(12)4-5(9(14)15)11-8(13)6-2-1-3-16-6/h1-3,5H,4H2,(H2,10,12)(H,11,13)(H,14,15)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=19.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -1.494  SlogP: -0.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848548  Sterimol/B1: 3.08908  Sterimol/B2: 3.56872  Sterimol/B3: 4.48446
  Sterimol/B4: 5.15838  Sterimol/L: 12.2943 
 
 Surface and Volume Properties
  Accessible surface: 432.168  Positive charged surface: 219.035  Negative charged surface: 213.133  Volume: 202.375
  Hydrophobic surface: 213.329  Hydrophilic surface: 218.839
 
 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


MMs02678988
PUBCHEM-ZINC00414551