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NCID-ZINC01677180

 MMsINC code: MMs02312231
Type: Neutral
Formula: C6H6N2O3S
SMILES:   S(C)C1=NC(=O)NC(=C1)C(O)=O
InChI:   InChI=1/C6H6N2O3S/c1-12-4-2-3(5(9)10)7-6(11)8-4/h2H,1H3,(H,9,10)(H,7,8,11)

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Potential Energy
Epot(MMFF94)=-8.31071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.191 g/mol  logS: -2.00908  SlogP: 0.4396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121352  Sterimol/B1: 2.37486  Sterimol/B2: 2.37514  Sterimol/B3: 3.4149
  Sterimol/B4: 4.92282  Sterimol/L: 12.1744 
 
 Surface and Volume Properties
  Accessible surface: 346.801  Positive charged surface: 176.396  Negative charged surface: 170.405  Volume: 150.375
  Hydrophobic surface: 117.686  Hydrophilic surface: 229.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02312232
NCID-ZINC01677180