MMsINC Database Search


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

MMsINC code: MMs03421108

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)\C=C/c2ccc(F)cc2)cc1

InChI:

InChI=1/C20H16FN3O3S/c21-16-7-4-15(5-8-16)6-13-20(25)23-17-9-11-18(12-10-17)28(26,27)24-19-3-1-2-14-22-19/h1-14H,(H,22,24)(H,23,25)/b13-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9925 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -4.87063	SlogP: 3.6734	Reactive groups: 0

Topological Properties
Globularity: 0.128451	Sterimol/B1: 3.00516	Sterimol/B2: 3.29083	Sterimol/B3: 5.91086
Sterimol/B4: 6.86657	Sterimol/L: 15.9047

Surface and Volume Properties
Accessible surface: 623.264	Positive charged surface: 338.033	Negative charged surface: 285.23	Volume: 347.25
Hydrophobic surface: 505.557	Hydrophilic surface: 117.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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.