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PUBCHEM-ZINC00612494

 MMsINC code: MMs02713161
Type: Neutral
Formula: C13H16ClNO5S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(O)=O)ccc1OC
InChI:   InChI=1/C13H16ClNO5S/c1-20-12-3-2-10(8-11(12)14)21(18,19)15-6-4-9(5-7-15)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=30.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.792 g/mol  logS: -2.38781  SlogP: 1.8339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199658  Sterimol/B1: 3.69509  Sterimol/B2: 3.75687  Sterimol/B3: 5.31438
  Sterimol/B4: 6.91838  Sterimol/L: 12.9731 
 
 Surface and Volume Properties
  Accessible surface: 512.946  Positive charged surface: 302.225  Negative charged surface: 210.722  Volume: 276.125
  Hydrophobic surface: 360.497  Hydrophilic surface: 152.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02713162
PUBCHEM-ZINC00612494