MMsINC Database Search


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

MMsINC code: MMs00840399

Type: Neutral
Formula: C₁₇H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C17H15FN2O3S/c1-2-23-15-9-10-16(14-4-3-11-19-17(14)15)24(21,22)20-13-7-5-12(18)6-8-13/h3-11,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9323 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -4.30783	SlogP: 3.5734	Reactive groups: 0

Topological Properties
Globularity: 0.207301	Sterimol/B1: 3.54634	Sterimol/B2: 4.11017	Sterimol/B3: 5.24337
Sterimol/B4: 7.51321	Sterimol/L: 13.1703

Surface and Volume Properties
Accessible surface: 548.909	Positive charged surface: 316.947	Negative charged surface: 230.289	Volume: 300.875
Hydrophobic surface: 428.625	Hydrophilic surface: 120.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.