MMsINC Database Search


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

MMsINC code: MMs00875949

Type: Neutral
Formula: C₂₁H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1F)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C21H22FN3O3S/c1-2-28-19-9-10-20(16-6-5-11-23-21(16)19)29(26,27)25-14-12-24(13-15-25)18-8-4-3-7-17(18)22/h3-11H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.161 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -4.43014	SlogP: 3.2835	Reactive groups: 0

Topological Properties
Globularity: 0.0713888	Sterimol/B1: 2.87289	Sterimol/B2: 3.03814	Sterimol/B3: 6.0045
Sterimol/B4: 6.64925	Sterimol/L: 19.8366

Surface and Volume Properties
Accessible surface: 655.089	Positive charged surface: 414.356	Negative charged surface: 236.344	Volume: 372.25
Hydrophobic surface: 545.089	Hydrophilic surface: 110

Pharmacophoric Properties
Hydrogen bond donors: 0	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.