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ASINEX-ZINC02656178

 MMsINC code: MMs00275951
Type: Ionized
Formula: C11H11ClNO4S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.731 g/mol  logS: -2.81496  SlogP: 0.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23122  Sterimol/B1: 2.42505  Sterimol/B2: 4.08708  Sterimol/B3: 4.52478
  Sterimol/B4: 6.53265  Sterimol/L: 11.9162 
 
 Surface and Volume Properties
  Accessible surface: 444.357  Positive charged surface: 203.102  Negative charged surface: 241.255  Volume: 232.625
  Hydrophobic surface: 296.596  Hydrophilic surface: 147.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00275950
ASINEX-ZINC02656178