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ENAMINE-ZINC02683954

 MMsINC code: MMs01285553
Type: Neutral
Formula: C13H16ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCCCCCC(O)=O)C(O)=O
InChI:   InChI=1/C13H16ClNO6S/c14-10-6-5-9(13(18)19)8-11(10)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=32.8345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.791 g/mol  logS: -2.40962  SlogP: 1.9615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496013  Sterimol/B1: 2.43292  Sterimol/B2: 3.56346  Sterimol/B3: 3.76676
  Sterimol/B4: 6.61524  Sterimol/L: 18.6019 
 
 Surface and Volume Properties
  Accessible surface: 556.353  Positive charged surface: 302.174  Negative charged surface: 254.179  Volume: 284.125
  Hydrophobic surface: 278.094  Hydrophilic surface: 278.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01285554
ENAMINE-ZINC02683954