MMsINC Database Search


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MMsINC code: MMs00098534

Type: Ionized
Formula: C₁₁H₁₃ClNO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)[O-]

InChI:

InChI=1/C11H14ClNO4S/c1-3-13(4-2)18(16,17)10-7-8(11(14)15)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8567 kcal/mol

Physical Properties
Molecular Weight: 290.747 g/mol	logS: -2.917	SlogP: 0.734	Reactive groups: 0

Topological Properties
Globularity: 0.206323	Sterimol/B1: 2.1544	Sterimol/B2: 3.84638	Sterimol/B3: 5.93497
Sterimol/B4: 6.37773	Sterimol/L: 11.7312

Surface and Volume Properties
Accessible surface: 451.616	Positive charged surface: 207.349	Negative charged surface: 244.268	Volume: 245.875
Hydrophobic surface: 268.355	Hydrophilic surface: 183.261

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:

MMs00098533
ASINEX-ZINC00246262