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PUBCHEM-ZINC01762382

 MMsINC code: MMs02820186
Type: Neutral
Formula: C6H4N2O3S
SMILES:   s1c2NC(=O)N(O)C(=O)c2cc1
InChI:   InChI=1/C6H4N2O3S/c9-5-3-1-2-12-4(3)7-6(10)8(5)11/h1-2,11H,(H,7,10)

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Potential Energy
Epot(MMFF94)=31.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.175 g/mol  logS: -1.7063  SlogP: 1.125  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.88716e-07  Sterimol/B1: 2.18459  Sterimol/B2: 2.18541  Sterimol/B3: 3.34082
  Sterimol/B4: 4.72877  Sterimol/L: 10.5418 
 
 Surface and Volume Properties
  Accessible surface: 323.917  Positive charged surface: 135.193  Negative charged surface: 188.724  Volume: 138.375
  Hydrophobic surface: 153.806  Hydrophilic surface: 170.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.