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PUBCHEM-ZINC00612494

 MMsINC code: MMs02713162
Type: Ionized
Formula: C13H15ClNO5S-
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)[O-])ccc1OC
InChI:   InChI=1/C13H16ClNO5S/c1-20-12-3-2-10(8-11(12)14)21(18,19)15-6-4-9(5-7-15)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.784 g/mol  logS: -2.64826  SlogP: 0.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26211  Sterimol/B1: 3.71504  Sterimol/B2: 4.57698  Sterimol/B3: 5.22904
  Sterimol/B4: 6.35213  Sterimol/L: 12.3151 
 
 Surface and Volume Properties
  Accessible surface: 501.502  Positive charged surface: 277.173  Negative charged surface: 224.329  Volume: 275.25
  Hydrophobic surface: 352.015  Hydrophilic surface: 149.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02713161
PUBCHEM-ZINC00612494