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NCID-ZINC01676407

 MMsINC code: MMs02311605
Type: Neutral
Formula: C10H7ClO3S
SMILES:   Clc1c2c(cccc2)c(S(O)(=O)=O)cc1
InChI:   InChI=1/C10H7ClO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=42.6162 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: 0.0294085  Sterimol/B1: 2.48526  Sterimol/B2: 2.53947  Sterimol/B3: 3.31085
  Sterimol/B4: 7.3132  Sterimol/L: 11.0952 
 
 Surface and Volume Properties
  Accessible surface: 388.798  Positive charged surface: 136.095  Negative charged surface: 241.632  Volume: 187.875
  Hydrophobic surface: 277.109  Hydrophilic surface: 111.689
 
 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


MMs02311606
NCID-ZINC01676407