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ACROSORGANICS-ZINC01603203

 MMsINC code: MMs00009814
Type: Neutral
Formula: C7H8N2O4S
SMILES:   S(=O)(=O)(NN)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C7H8N2O4S/c8-9-14(12,13)6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=59.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.217 g/mol  logS: -1.56082  SlogP: -0.4632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122998  Sterimol/B1: 2.55611  Sterimol/B2: 3.37642  Sterimol/B3: 3.4927
  Sterimol/B4: 6.02748  Sterimol/L: 11.3907 
 
 Surface and Volume Properties
  Accessible surface: 372.053  Positive charged surface: 186.591  Negative charged surface: 185.462  Volume: 169.125
  Hydrophobic surface: 122.989  Hydrophilic surface: 249.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00009815
ACROSORGANICS-ZINC01603203