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MMsINC code: MMs00098526

Type: Ionized
Formula: C₁₂H₁₃ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)[O-]

InChI:

InChI=1/C12H14ClNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8108 kcal/mol

Physical Properties
Molecular Weight: 302.758 g/mol	logS: -3.01673	SlogP: 0.8781	Reactive groups: 0

Topological Properties
Globularity: 0.176429	Sterimol/B1: 2.44619	Sterimol/B2: 4.24082	Sterimol/B3: 4.53897
Sterimol/B4: 6.58122	Sterimol/L: 12.6959

Surface and Volume Properties
Accessible surface: 474.099	Positive charged surface: 225.68	Negative charged surface: 248.419	Volume: 249.5
Hydrophobic surface: 327.03	Hydrophilic surface: 147.069

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

search links for this molecule:

Parent related molecule:

MMs00098525
ASINEX-ZINC00246247