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PUBCHEM-ZINC04952661

 MMsINC code: MMs03185857
Type: Ionized
Formula: C10H11O7S3-
SMILES:   S(=O)(=O)(C1S(=O)(=O)CCC1S(=O)(=O)[O-])c1ccccc1
InChI:   InChI=1/C10H12O7S3/c11-18(12)7-6-9(20(15,16)17)10(18)19(13,14)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16,17)/p-1/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=-11.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.389 g/mol  logS: -1.96015  SlogP: -0.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166939  Sterimol/B1: 3.42917  Sterimol/B2: 4.14552  Sterimol/B3: 4.40217
  Sterimol/B4: 4.7145  Sterimol/L: 13.2872 
 
 Surface and Volume Properties
  Accessible surface: 450.879  Positive charged surface: 184.258  Negative charged surface: 266.621  Volume: 245.125
  Hydrophobic surface: 261.339  Hydrophilic surface: 189.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03185856
PUBCHEM-ZINC04952661