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NCID-ZINC01681765

 MMsINC code: MMs02315624
Type: Neutral
Formula: C14H14O4S
SMILES:   S(O)(=O)(=O)C(C(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H14O4S/c15-13(11-7-3-1-4-8-11)14(19(16,17)18)12-9-5-2-6-10-12/h1-10,13-15H,(H,16,17,18)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=73.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -2.94435  SlogP: 1.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931727  Sterimol/B1: 3.31188  Sterimol/B2: 3.58753  Sterimol/B3: 4.19602
  Sterimol/B4: 5.0868  Sterimol/L: 14.2414 
 
 Surface and Volume Properties
  Accessible surface: 462.929  Positive charged surface: 239.485  Negative charged surface: 223.444  Volume: 246
  Hydrophobic surface: 343.525  Hydrophilic surface: 119.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02315625
NCID-ZINC01681765