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NCID-ZINC01560269

 MMsINC code: MMs02222745
Type: Neutral
Formula: C11H15ClO3S
SMILES:   ClCCCCCc1ccc(S(O)(=O)=O)cc1
InChI:   InChI=1/C11H15ClO3S/c12-9-3-1-2-4-10-5-7-11(8-6-10)16(13,14)15/h5-8H,1-4,9H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=17.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.757 g/mol  logS: -3.46747  SlogP: 2.31917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0567953  Sterimol/B1: 2.41986  Sterimol/B2: 2.78892  Sterimol/B3: 4.19806
  Sterimol/B4: 4.81572  Sterimol/L: 16.8055 
 
 Surface and Volume Properties
  Accessible surface: 487.479  Positive charged surface: 249.019  Negative charged surface: 238.46  Volume: 230.625
  Hydrophobic surface: 295.193  Hydrophilic surface: 192.286
 
 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


MMs02222746
NCID-ZINC01560269