MMsINC Database Search


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MMsINC code: MMs02525963

Type: Ionized
Formula: C₁₃H₈ClFNO₄S-

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(ccc1F)C(=O)[O-]

InChI:

InChI=1/C13H9ClFNO4S/c14-9-3-1-2-4-11(9)16-21(19,20)12-7-8(13(17)18)5-6-10(12)15/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2945 kcal/mol

Physical Properties
Molecular Weight: 328.727 g/mol	logS: -4.30584	SlogP: 1.6434	Reactive groups: 0

Topological Properties
Globularity: 0.165992	Sterimol/B1: 3.11432	Sterimol/B2: 3.68087	Sterimol/B3: 5.12699
Sterimol/B4: 5.26413	Sterimol/L: 13.305

Surface and Volume Properties
Accessible surface: 465.72	Positive charged surface: 174.865	Negative charged surface: 290.855	Volume: 255.375
Hydrophobic surface: 299.872	Hydrophilic surface: 165.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02525962
NIH-ZINC03855808