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ASINEX-ZINC00166184

 MMsINC code: MMs00083408
Type: Neutral
Formula: C11H14ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(C)C)C(O)=O)cc1
InChI:   InChI=1/C11H14ClNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.755 g/mol  logS: -2.68374  SlogP: 1.7275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227996  Sterimol/B1: 2.38338  Sterimol/B2: 3.32159  Sterimol/B3: 4.60739
  Sterimol/B4: 6.77454  Sterimol/L: 12.49 
 
 Surface and Volume Properties
  Accessible surface: 468.402  Positive charged surface: 218.486  Negative charged surface: 249.915  Volume: 243.125
  Hydrophobic surface: 292.33  Hydrophilic surface: 176.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00083409
ASINEX-ZINC00166184