MMsINC Database Search


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

MMsINC code: MMs00236793

Type: Neutral
Formula: C₂₀H₁₅FN₄OS

SMILES:

S(CC(=O)Nc1cc(F)ccc1)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15FN4OS/c21-14-4-3-5-15(10-14)23-18(26)12-27-19-9-8-13(11-22-19)20-24-16-6-1-2-7-17(16)25-20/h1-11H,12H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3992 kcal/mol

Physical Properties
Molecular Weight: 378.431 g/mol	logS: -6.85617	SlogP: 4.4948	Reactive groups: 0

Topological Properties
Globularity: 0.00504792	Sterimol/B1: 2.5181	Sterimol/B2: 2.77381	Sterimol/B3: 2.87809
Sterimol/B4: 6.51996	Sterimol/L: 22.4968

Surface and Volume Properties
Accessible surface: 653.841	Positive charged surface: 360.098	Negative charged surface: 293.742	Volume: 341.125
Hydrophobic surface: 529.593	Hydrophilic surface: 124.248

Pharmacophoric Properties
Hydrogen bond donors: 3	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.