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ENAMINE-ZINC03205170

 MMsINC code: MMs01305620
Type: Neutral
Formula: C13H16ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(CC(C)C)C(O)=O)C(O)=O
InChI:   InChI=1/C13H16ClNO6S/c1-7(2)5-10(13(18)19)15-22(20,21)11-6-8(12(16)17)3-4-9(11)14/h3-4,6-7,10,15H,5H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=25.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.791 g/mol  logS: -3.48181  SlogP: 1.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27776  Sterimol/B1: 2.38329  Sterimol/B2: 3.33346  Sterimol/B3: 5.43374
  Sterimol/B4: 7.54825  Sterimol/L: 11.971 
 
 Surface and Volume Properties
  Accessible surface: 506.717  Positive charged surface: 259.833  Negative charged surface: 246.883  Volume: 285.25
  Hydrophobic surface: 228.504  Hydrophilic surface: 278.213
 
 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


MMs01305621
ENAMINE-ZINC03205170