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PUBCHEM-ZINC02584573

 MMsINC code: MMs02904626
Type: Neutral
Formula: C11H11NO4S
SMILES:   S(O)(=O)(=O)c1cc(O)c2cc(NC)ccc2c1
InChI:   InChI=1/C11H11NO4S/c1-12-8-3-2-7-4-9(17(14,15)16)6-11(13)10(7)5-8/h2-6,12-13H,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=44.1154 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: 0.0226889  Sterimol/B1: 2.75076  Sterimol/B2: 2.86778  Sterimol/B3: 3.69648
  Sterimol/B4: 5.22843  Sterimol/L: 14.2401 
 
 Surface and Volume Properties
  Accessible surface: 437.176  Positive charged surface: 243.522  Negative charged surface: 182.262  Volume: 211
  Hydrophobic surface: 248.863  Hydrophilic surface: 188.313
 
 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


MMs02904627
PUBCHEM-ZINC02584573