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ASINEX-ZINC02656178

 MMsINC code: MMs00275950
Type: Neutral
Formula: C11H12ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2)cc1C(O)=O
InChI:   InChI=1/C11H12ClNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.739 g/mol  logS: -2.55451  SlogP: 1.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150708  Sterimol/B1: 2.66219  Sterimol/B2: 3.90799  Sterimol/B3: 4.05183
  Sterimol/B4: 6.49447  Sterimol/L: 12.4371 
 
 Surface and Volume Properties
  Accessible surface: 460.198  Positive charged surface: 254.278  Negative charged surface: 205.92  Volume: 233.375
  Hydrophobic surface: 315.594  Hydrophilic surface: 144.604
 
 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


MMs00275951
ASINEX-ZINC02656178