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PUBCHEM-ZINC05140947

 MMsINC code: MMs03212643
Type: Neutral
Formula: C9H12N2O5S
SMILES:   S(=O)(=O)(NC)c1c(OC)c(ccc1N)C(O)=O
InChI:   InChI=1/C9H12N2O5S/c1-11-17(14,15)8-6(10)4-3-5(9(12)13)7(8)16-2/h3-4,11H,10H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=52.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -0.96352  SlogP: -0.1163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140908  Sterimol/B1: 2.36188  Sterimol/B2: 4.56523  Sterimol/B3: 4.81558
  Sterimol/B4: 4.92245  Sterimol/L: 11.81 
 
 Surface and Volume Properties
  Accessible surface: 414.398  Positive charged surface: 288.267  Negative charged surface: 126.13  Volume: 210.375
  Hydrophobic surface: 217.442  Hydrophilic surface: 196.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03212644
PUBCHEM-ZINC05140947