MMsINC Database Search


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

MMsINC code: MMs02553818

Type: Ionized
Formula: C₁₃H₈ClFNO₄S-

SMILES:

Clc1cc(S(=O)(=O)Nc2ccccc2C(=O)[O-])ccc1F

InChI:

InChI=1/C13H9ClFNO4S/c14-10-7-8(5-6-11(10)15)21(19,20)16-12-4-2-1-3-9(12)13(17)18/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)=13.3586 kcal/mol

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

Topological Properties
Globularity: 0.458812	Sterimol/B1: 4.36234	Sterimol/B2: 4.50893	Sterimol/B3: 5.3834
Sterimol/B4: 5.85533	Sterimol/L: 10.4037

Surface and Volume Properties
Accessible surface: 458.799	Positive charged surface: 156.844	Negative charged surface: 301.955	Volume: 253.25
Hydrophobic surface: 320.086	Hydrophilic surface: 138.713

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:

MMs02553817
OTAVA-ZINC00074538