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NCID-ZINC01668613

 MMsINC code: MMs02304703
Type: Ionized
Formula: C14H13O4S-
SMILES:   S(=O)(=O)([O-])C(O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H14O4S/c15-14(19(16,17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-15H,(H,16,17,18)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=88.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.83263  SlogP: 1.6821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292222  Sterimol/B1: 3.0599  Sterimol/B2: 3.56906  Sterimol/B3: 4.05999
  Sterimol/B4: 7.49834  Sterimol/L: 11.7533 
 
 Surface and Volume Properties
  Accessible surface: 460.953  Positive charged surface: 211.336  Negative charged surface: 249.617  Volume: 246.875
  Hydrophobic surface: 327.85  Hydrophilic surface: 133.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02304702
NCID-ZINC01668613