MMsINC Database Search


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

MMsINC code: MMs03038461

Type: Neutral
Formula: C₁₇H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(-c3ccc(F)cc3)c2C=O)cc1

InChI:

InChI=1/C17H15FN2O3S/c1-20(2)24(22,23)13-7-8-16-14(9-13)15(10-21)17(19-16)11-3-5-12(18)6-4-11/h3-10,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2036 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -4.28461	SlogP: 3.0368	Reactive groups: 1

Topological Properties
Globularity: 0.0601134	Sterimol/B1: 2.43537	Sterimol/B2: 2.64346	Sterimol/B3: 4.79437
Sterimol/B4: 6.37781	Sterimol/L: 17.1633

Surface and Volume Properties
Accessible surface: 554.947	Positive charged surface: 318.403	Negative charged surface: 230.7	Volume: 300.875
Hydrophobic surface: 432.244	Hydrophilic surface: 122.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.