MMsINC Database Search


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

MMsINC code: MMs01038727

Type: Neutral
Formula: C₂₀H₂₂FNO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccccc2F)C(=O)COc2ccccc2C)CC1

InChI:

InChI=1/C20H22FNO4S/c1-15-6-2-5-9-19(15)26-13-20(23)22(17-10-11-27(24,25)14-17)12-16-7-3-4-8-18(16)21/h2-9,17H,10-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.172 kcal/mol

Physical Properties
Molecular Weight: 391.463 g/mol	logS: -4.18697	SlogP: 2.99522	Reactive groups: 0

Topological Properties
Globularity: 0.129163	Sterimol/B1: 2.39328	Sterimol/B2: 3.01837	Sterimol/B3: 4.8593
Sterimol/B4: 9.18277	Sterimol/L: 15.8968

Surface and Volume Properties
Accessible surface: 605.942	Positive charged surface: 331.714	Negative charged surface: 274.227	Volume: 351.75
Hydrophobic surface: 507.718	Hydrophilic surface: 98.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.