MMsINC Database Search


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

MMsINC code: MMs01053351

Type: Neutral
Formula: C₂₁H₁₈FN₃OS

SMILES:

S(Cc1ccccc1F)c1nc2cccnc2n1Cc1cc(OC)ccc1

InChI:

InChI=1/C21H18FN3OS/c1-26-17-8-4-6-15(12-17)13-25-20-19(10-5-11-23-20)24-21(25)27-14-16-7-2-3-9-18(16)22/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3571 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -7.18181	SlogP: 5.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0775057	Sterimol/B1: 2.39936	Sterimol/B2: 2.60478	Sterimol/B3: 4.81462
Sterimol/B4: 9.89955	Sterimol/L: 17.1914

Surface and Volume Properties
Accessible surface: 646.55	Positive charged surface: 413.954	Negative charged surface: 232.596	Volume: 356.125
Hydrophobic surface: 579.626	Hydrophilic surface: 66.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.