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ENAMINE-ZINC00386176

 MMsINC code: MMs01229461
Type: Neutral
Formula: C8H8ClNO4S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC)C(O)=O
InChI:   InChI=1/C8H8ClNO4S/c1-10-15(13,14)7-4-5(8(11)12)2-3-6(7)9/h2-4,10H,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=3.87764 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: 0.135626  Sterimol/B1: 2.16414  Sterimol/B2: 3.00065  Sterimol/B3: 5.19967
  Sterimol/B4: 5.74537  Sterimol/L: 11.4381 
 
 Surface and Volume Properties
  Accessible surface: 396.937  Positive charged surface: 200.667  Negative charged surface: 196.27  Volume: 191.375
  Hydrophobic surface: 221.112  Hydrophilic surface: 175.825
 
 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


MMs01229462
ENAMINE-ZINC00386176