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NIH-ZINC00379564

 MMsINC code: MMs02521323
Type: Neutral
Formula: C10H12ClNO4S
SMILES:   Clc1cc(N(S(=O)(=O)C)CC(O)=O)ccc1C
InChI:   InChI=1/C10H12ClNO4S/c1-7-3-4-8(5-9(7)11)12(6-10(13)14)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.728 g/mol  logS: -2.18904  SlogP: 1.49902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195235  Sterimol/B1: 3.46868  Sterimol/B2: 4.66219  Sterimol/B3: 4.77131
  Sterimol/B4: 5.28062  Sterimol/L: 11.4261 
 
 Surface and Volume Properties
  Accessible surface: 452.708  Positive charged surface: 225.528  Negative charged surface: 227.18  Volume: 227.5
  Hydrophobic surface: 305.947  Hydrophilic surface: 146.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02521324
NIH-ZINC00379564