MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01343538

Type: Ionized
Formula: C₁₃H₈ClFNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)[O-]

InChI:

InChI=1/C13H9ClFNO4S/c14-10-6-5-8(7-9(10)13(17)18)21(19,20)16-12-4-2-1-3-11(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)=34.9131 kcal/mol

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

Topological Properties
Globularity: 0.339408	Sterimol/B1: 3.79084	Sterimol/B2: 3.9204	Sterimol/B3: 4.79318
Sterimol/B4: 6.40478	Sterimol/L: 11.1728

Surface and Volume Properties
Accessible surface: 465.918	Positive charged surface: 171.823	Negative charged surface: 294.095	Volume: 254.625
Hydrophobic surface: 308.074	Hydrophilic surface: 157.844

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:

MMs01343537
ENAMINE-ZINC03272782