MMsINC Database Search


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

MMsINC code: MMs01062816

Type: Neutral
Formula: C₁₇H₂₃FN₂O₅S

SMILES:

S(=O)(=O)(N1CCC2(OCCO2)CC1)c1cc(C(=O)NC(C)C)c(F)cc1

InChI:

InChI=1/C17H23FN2O5S/c1-12(2)19-16(21)14-11-13(3-4-15(14)18)26(22,23)20-7-5-17(6-8-20)24-9-10-25-17/h3-4,11-12H,5-10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9701 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -3.43643	SlogP: 1.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0778674	Sterimol/B1: 2.16574	Sterimol/B2: 3.81519	Sterimol/B3: 4.49323
Sterimol/B4: 9.0396	Sterimol/L: 16.7865

Surface and Volume Properties
Accessible surface: 622.262	Positive charged surface: 416.799	Negative charged surface: 205.463	Volume: 337.875
Hydrophobic surface: 479.721	Hydrophilic surface: 142.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.