MMsINC Database Search


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

MMsINC code: MMs00115278

Type: Neutral
Formula: C₁₅H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(F)cc1)C

InChI:

InChI=1/C15H16FN3O3S/c1-23(21,22)19(14-6-4-13(16)5-7-14)11-15(20)18-10-12-3-2-8-17-9-12/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0637 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -2.27575	SlogP: 1.5695	Reactive groups: 0

Topological Properties
Globularity: 0.0440003	Sterimol/B1: 2.34349	Sterimol/B2: 2.47908	Sterimol/B3: 4.12305
Sterimol/B4: 8.32922	Sterimol/L: 16.3965

Surface and Volume Properties
Accessible surface: 555.029	Positive charged surface: 323.472	Negative charged surface: 231.557	Volume: 293.75
Hydrophobic surface: 440.621	Hydrophilic surface: 114.408

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.