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ASINEX-ZINC04904608

 MMsINC code: MMs00400500
Type: Neutral
Formula: C16H16ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(O)=O)cc1
InChI:   InChI=1/C16H16ClNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(12-16(19)20)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=52.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.826 g/mol  logS: -3.85794  SlogP: 2.65797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125128  Sterimol/B1: 3.54558  Sterimol/B2: 4.50459  Sterimol/B3: 5.5363
  Sterimol/B4: 8.01544  Sterimol/L: 13.9566 
 
 Surface and Volume Properties
  Accessible surface: 560.532  Positive charged surface: 250.822  Negative charged surface: 309.709  Volume: 306.5
  Hydrophobic surface: 414.431  Hydrophilic surface: 146.101
 
 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


MMs00400501
ASINEX-ZINC04904608