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ENAMINE-ZINC03374985

 MMsINC code: MMs01403816
Type: Neutral
Formula: C8H8ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC)cc1C(O)=O
InChI:   InChI=1/C8H8ClNO4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=14.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.674 g/mol  logS: -1.92655  SlogP: 0.9463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126513  Sterimol/B1: 2.32248  Sterimol/B2: 3.17414  Sterimol/B3: 4.67947
  Sterimol/B4: 5.94178  Sterimol/L: 10.8246 
 
 Surface and Volume Properties
  Accessible surface: 400.418  Positive charged surface: 204.634  Negative charged surface: 195.784  Volume: 191.75
  Hydrophobic surface: 222.153  Hydrophilic surface: 178.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01403817
ENAMINE-ZINC03374985