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ASINEX-ZINC00127420

 MMsINC code: MMs00079498
Type: Neutral
Formula: C8H9ClN2O3S
SMILES:   ClCC(=O)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C8H9ClN2O3S/c9-5-8(12)11-6-1-3-7(4-2-6)15(10,13)14/h1-4H,5H2,(H,11,12)(H2,10,13,14)

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Potential Energy
Epot(MMFF94)=26.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.69 g/mol  logS: -2.57886  SlogP: 0.5113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478207  Sterimol/B1: 2.7002  Sterimol/B2: 2.90777  Sterimol/B3: 3.22593
  Sterimol/B4: 4.85226  Sterimol/L: 14.125 
 
 Surface and Volume Properties
  Accessible surface: 423.79  Positive charged surface: 197.59  Negative charged surface: 226.199  Volume: 194.875
  Hydrophobic surface: 178.536  Hydrophilic surface: 245.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00079499
ASINEX-ZINC00127420