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PUBCHEM-ZINC02525874

 MMsINC code: MMs02893544
Type: Neutral
Formula: C10H7ClO3S
SMILES:   Clc1c2c(cc(S(O)(=O)=O)cc2)ccc1
InChI:   InChI=1/C10H7ClO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=33.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.682 g/mol  logS: -4.04712  SlogP: 2.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279617  Sterimol/B1: 2.72148  Sterimol/B2: 2.85397  Sterimol/B3: 2.8722
  Sterimol/B4: 6.03997  Sterimol/L: 11.9971 
 
 Surface and Volume Properties
  Accessible surface: 395.607  Positive charged surface: 136.588  Negative charged surface: 247.947  Volume: 189.375
  Hydrophobic surface: 274.94  Hydrophilic surface: 120.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02893545
PUBCHEM-ZINC02525874