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PUBCHEM-ZINC02015588

 MMsINC code: MMs02851869
Type: Neutral
Formula: C11H11NO4S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(NC)cc2)c1
InChI:   InChI=1/C11H11NO4S/c1-12-8-2-3-10-7(4-8)5-9(6-11(10)13)17(14,15)16/h2-6,12-13H,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=43.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.278 g/mol  logS: -2.74734  SlogP: 1.2681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230384  Sterimol/B1: 2.78622  Sterimol/B2: 2.87125  Sterimol/B3: 3.44204
  Sterimol/B4: 5.5335  Sterimol/L: 13.8249 
 
 Surface and Volume Properties
  Accessible surface: 443.327  Positive charged surface: 246.062  Negative charged surface: 184.761  Volume: 211.25
  Hydrophobic surface: 253.309  Hydrophilic surface: 190.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02851870
PUBCHEM-ZINC02015588