MMsINC Database Search


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

MMsINC code: MMs01161798

Type: Neutral
Formula: C₁₉H₂₂FNO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1ccc(F)cc1)C(C)C)(=O)(=O)CC

InChI:

InChI=1/C19H22FNO4S/c1-4-26(23,24)25-18-11-5-15(6-12-18)13-21(14(2)3)19(22)16-7-9-17(20)10-8-16/h5-12,14H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=270.706 kcal/mol

Physical Properties
Molecular Weight: 379.452 g/mol	logS: -4.743	SlogP: 3.8714	Reactive groups: 1

Topological Properties
Globularity: 0.0466822	Sterimol/B1: 2.90001	Sterimol/B2: 4.07723	Sterimol/B3: 4.4676
Sterimol/B4: 5.03087	Sterimol/L: 18.8459

Surface and Volume Properties
Accessible surface: 597.852	Positive charged surface: 322.009	Negative charged surface: 275.843	Volume: 336.625
Hydrophobic surface: 440.869	Hydrophilic surface: 156.983

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.