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ENAMINE-ZINC05603037

 MMsINC code: MMs01626678
Type: Neutral
Formula: C16H14ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(O)=O)cc1C(O)=O
InChI:   InChI=1/C16H14ClNO6S/c17-13-7-6-11(9-12(13)15(19)20)25(23,24)18-14(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,14,18H,8H2,(H,19,20)(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.808 g/mol  logS: -3.75176  SlogP: 2.01237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151987  Sterimol/B1: 2.46876  Sterimol/B2: 4.80556  Sterimol/B3: 4.84005
  Sterimol/B4: 5.91833  Sterimol/L: 15.7092 
 
 Surface and Volume Properties
  Accessible surface: 559.167  Positive charged surface: 266.103  Negative charged surface: 293.064  Volume: 312
  Hydrophobic surface: 344.232  Hydrophilic surface: 214.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01626679
ENAMINE-ZINC05603037