MMsINC Database Search


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

MMsINC code: MMs01358120

Type: Ionized
Formula: C₁₃H₈ClFNO₄S-

SMILES:

Clc1cc(cc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)[O-]

InChI:

InChI=1/C13H9ClFNO4S/c14-9-5-8(13(17)18)6-12(7-9)21(19,20)16-11-3-1-10(15)2-4-11/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)=24.0304 kcal/mol

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

Topological Properties
Globularity: 0.335685	Sterimol/B1: 2.8624	Sterimol/B2: 4.69305	Sterimol/B3: 5.83855
Sterimol/B4: 5.93264	Sterimol/L: 11.3303

Surface and Volume Properties
Accessible surface: 479.507	Positive charged surface: 166.204	Negative charged surface: 313.304	Volume: 254.875
Hydrophobic surface: 307.874	Hydrophilic surface: 171.633

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:

MMs01358119
ENAMINE-ZINC03300144