MMsINC Database Search


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

MMsINC code: MMs01038674

Type: Neutral
Formula: C₂₀H₂₂FNO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2cc(OCC)ccc2)Cc2cc(F)ccc2)CC1

InChI:

InChI=1/C20H22FNO4S/c1-2-26-19-8-4-6-16(12-19)20(23)22(18-9-10-27(24,25)14-18)13-15-5-3-7-17(21)11-15/h3-8,11-12,18H,2,9-10,13-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.916 kcal/mol

Physical Properties
Molecular Weight: 391.463 g/mol	logS: -4.32727	SlogP: 3.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0756609	Sterimol/B1: 3.16153	Sterimol/B2: 3.41607	Sterimol/B3: 3.97413
Sterimol/B4: 8.20274	Sterimol/L: 17.5014

Surface and Volume Properties
Accessible surface: 602.065	Positive charged surface: 343.705	Negative charged surface: 258.36	Volume: 347.5
Hydrophobic surface: 483.02	Hydrophilic surface: 119.045

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.