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CHEMBLOCK-ZINC01438781

 MMsINC code: MMs00525914
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)CC
InChI:   InChI=1/C9H11NO4S/c1-2-15(13,14)10-8-5-3-7(4-6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=17.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.51947  SlogP: 1.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130969  Sterimol/B1: 2.44802  Sterimol/B2: 2.55645  Sterimol/B3: 4.51988
  Sterimol/B4: 4.85937  Sterimol/L: 13.1114 
 
 Surface and Volume Properties
  Accessible surface: 410.144  Positive charged surface: 228.193  Negative charged surface: 181.951  Volume: 194.125
  Hydrophobic surface: 206.757  Hydrophilic surface: 203.387
 
 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


MMs00525915
CHEMBLOCK-ZINC01438781