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PUBCHEM-ZINC06845713

 MMsINC code: MMs03873389
Type: Neutral
Formula: C16H16ClNO4S
SMILES:   Clc1cccc(N(S(=O)(=O)c2ccc(cc2)C)CC(O)=O)c1C
InChI:   InChI=1/C16H16ClNO4S/c1-11-6-8-13(9-7-11)23(21,22)18(10-16(19)20)15-5-3-4-14(17)12(15)2/h3-9H,10H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=76.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.826 g/mol  logS: -4.48682  SlogP: 3.23674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134332  Sterimol/B1: 3.53777  Sterimol/B2: 4.62226  Sterimol/B3: 5.31759
  Sterimol/B4: 5.73599  Sterimol/L: 13.3241 
 
 Surface and Volume Properties
  Accessible surface: 529.174  Positive charged surface: 264.312  Negative charged surface: 264.862  Volume: 302.25
  Hydrophobic surface: 391.063  Hydrophilic surface: 138.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03873390
PUBCHEM-ZINC06845713