MMsINC Database Search


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

MMsINC code: MMs00244080

Type: Neutral
Formula: C₂₁H₂₀FN₃OS

SMILES:

S(CC(=O)N1c2c(CC1C)cccc2)c1ncc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C21H20FN3OS/c1-14-11-16-5-3-4-6-18(16)25(14)20(26)13-27-21-23-12-19(24(21)2)15-7-9-17(22)10-8-15/h3-10,12,14H,11,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8846 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -6.59793	SlogP: 4.65527	Reactive groups: 0

Topological Properties
Globularity: 0.014786	Sterimol/B1: 2.26892	Sterimol/B2: 2.39007	Sterimol/B3: 3.62562
Sterimol/B4: 8.13958	Sterimol/L: 18.7533

Surface and Volume Properties
Accessible surface: 632.769	Positive charged surface: 381.127	Negative charged surface: 251.641	Volume: 354.625
Hydrophobic surface: 535.556	Hydrophilic surface: 97.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.