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ACROSORGANICS-ZINC01554037

 MMsINC code: MMs00009124
Type: Ionized
Formula: C10H7O3S-
SMILES:   S(=O)(=O)([O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -3.38435  SlogP: 1.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223747  Sterimol/B1: 2.53828  Sterimol/B2: 3.23212  Sterimol/B3: 4.05849
  Sterimol/B4: 4.31482  Sterimol/L: 11.7596 
 
 Surface and Volume Properties
  Accessible surface: 371.682  Positive charged surface: 131.512  Negative charged surface: 229.099  Volume: 173.125
  Hydrophobic surface: 258.383  Hydrophilic surface: 113.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs00009123
ACROSORGANICS-ZINC01554037