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PUBCHEM-ZINC06183446

 MMsINC code: MMs03585398
Type: Neutral
Formula: C10H11ClO2S
SMILES:   Clc1cc(ccc1)CSC(C(O)=O)C
InChI:   InChI=1/C10H11ClO2S/c1-7(10(12)13)14-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=34.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.715 g/mol  logS: -3.40766  SlogP: 3.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764475  Sterimol/B1: 2.57165  Sterimol/B2: 3.21518  Sterimol/B3: 4.3456
  Sterimol/B4: 4.96487  Sterimol/L: 13.4941 
 
 Surface and Volume Properties
  Accessible surface: 435.215  Positive charged surface: 209.591  Negative charged surface: 225.624  Volume: 204.875
  Hydrophobic surface: 293.797  Hydrophilic surface: 141.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03585399
PUBCHEM-ZINC06183446