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NCID-ZINC01865756

MMsINC code: MMs02375056

Type: Ionized
Formula: C10H9N2O4S-
SMILES:   S(=O)(=O)(N\N=C\C(=O)[O-])\C=C\c1ccccc1
InChI:   InChI=1/C10H10N2O4S/c13-10(14)8-11-12-17(15,16)7-6-9-4-2-1-3-5-9/h1-8,12H,(H,13,14)/p-1/b7-6+,11-8+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -2.21764  SlogP: -0.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451378  Sterimol/B1: 3.09639  Sterimol/B2: 3.353  Sterimol/B3: 3.57536
  Sterimol/B4: 5.69089  Sterimol/L: 13.5647 
 
 Surface and Volume Properties
  Accessible surface: 462.647  Positive charged surface: 203.357  Negative charged surface: 259.29  Volume: 212
  Hydrophobic surface: 243.618  Hydrophilic surface: 219.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs02375055
NCID-ZINC01865756