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PUBCHEM-ZINC06071023

 MMsINC code: MMs03523848
Type: Neutral
Formula: C10H13ClO3S
SMILES:   ClC(COS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C10H13ClO3S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9H,7H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=36.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.73 g/mol  logS: -3.34654  SlogP: 2.74752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167077  Sterimol/B1: 2.88219  Sterimol/B2: 3.46798  Sterimol/B3: 3.92617
  Sterimol/B4: 5.53055  Sterimol/L: 13.6112 
 
 Surface and Volume Properties
  Accessible surface: 441.817  Positive charged surface: 212.096  Negative charged surface: 229.721  Volume: 213.5
  Hydrophobic surface: 291.567  Hydrophilic surface: 150.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.