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ENAMINE-ZINC03206242

 MMsINC code: MMs01306077
Type: Neutral
Formula: C12H12ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(O)=O)cc1C(O)=O
InChI:   InChI=1/C12H12ClNO6S/c13-9-4-3-7(6-8(9)11(15)16)21(19,20)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,15,16)(H,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.748 g/mol  logS: -2.55035  SlogP: 1.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134254  Sterimol/B1: 2.6955  Sterimol/B2: 3.67024  Sterimol/B3: 4.37968
  Sterimol/B4: 6.36201  Sterimol/L: 13.4822 
 
 Surface and Volume Properties
  Accessible surface: 494.371  Positive charged surface: 260.411  Negative charged surface: 233.96  Volume: 258.875
  Hydrophobic surface: 279.628  Hydrophilic surface: 214.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01306078
ENAMINE-ZINC03206242