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NCID-ZINC00394397

 MMsINC code: MMs02215236
Type: Neutral
Formula: C7H8N2O4S
SMILES:   S(=O)(=O)(NN)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C7H8N2O4S/c8-9-14(12,13)6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=61.7574 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: 0.104558  Sterimol/B1: 2.48372  Sterimol/B2: 2.9373  Sterimol/B3: 3.89613
  Sterimol/B4: 4.72624  Sterimol/L: 11.5428 
 
 Surface and Volume Properties
  Accessible surface: 375.643  Positive charged surface: 189.593  Negative charged surface: 186.05  Volume: 168.25
  Hydrophobic surface: 124.505  Hydrophilic surface: 251.138
 
 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


MMs02215237
NCID-ZINC00394397