MMsINC Database Search


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

MMsINC code: MMs01648083

Type: Neutral
Formula: C₂₀H₂₃FN₂OS

SMILES:

S(CC(=O)N1CC(N(CC1)c1cc(ccc1)C)C)c1ccccc1F

InChI:

InChI=1/C20H23FN2OS/c1-15-6-5-7-17(12-15)23-11-10-22(13-16(23)2)20(24)14-25-19-9-4-3-8-18(19)21/h3-9,12,16H,10-11,13-14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.064 kcal/mol

Physical Properties
Molecular Weight: 358.481 g/mol	logS: -5.43956	SlogP: 3.96352	Reactive groups: 0

Topological Properties
Globularity: 0.0513551	Sterimol/B1: 2.59173	Sterimol/B2: 3.15545	Sterimol/B3: 5.46699
Sterimol/B4: 6.12164	Sterimol/L: 19.4742

Surface and Volume Properties
Accessible surface: 623.6	Positive charged surface: 378.59	Negative charged surface: 245.01	Volume: 346.75
Hydrophobic surface: 536.12	Hydrophilic surface: 87.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.