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ASINEX-ZINC00166205

 MMsINC code: MMs00083411
Type: Ionized
Formula: C11H11ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1
InChI:   InChI=1/C11H12ClNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.731 g/mol  logS: -2.8414  SlogP: 0.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232196  Sterimol/B1: 3.65413  Sterimol/B2: 4.02981  Sterimol/B3: 4.34705
  Sterimol/B4: 4.95833  Sterimol/L: 12.2993 
 
 Surface and Volume Properties
  Accessible surface: 445.507  Positive charged surface: 191.957  Negative charged surface: 253.55  Volume: 233.75
  Hydrophobic surface: 314.378  Hydrophilic surface: 131.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00083410
ASINEX-ZINC00166205