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CHEMDIV-ZINC06743208

 MMsINC code: MMs01008116
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccccc1N
InChI:   InChI=1/C8H10N2O4S/c9-6-3-1-2-4-7(6)15(13,14)10-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=24.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -0.93958  SlogP: -0.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202553  Sterimol/B1: 2.36687  Sterimol/B2: 3.48954  Sterimol/B3: 4.67975
  Sterimol/B4: 5.22835  Sterimol/L: 11.9466 
 
 Surface and Volume Properties
  Accessible surface: 397.453  Positive charged surface: 209.634  Negative charged surface: 187.82  Volume: 186.875
  Hydrophobic surface: 176.147  Hydrophilic surface: 221.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01008117
CHEMDIV-ZINC06743208