MMsINC Database Search


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

MMsINC code: MMs01532822

Type: Neutral
Formula: C₁₈H₂₂FNO₅S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)C2(CCCC2)c2ccccc2F)CC1

InChI:

InChI=1/C18H22FNO5S/c19-15-6-2-1-5-14(15)18(8-3-4-9-18)17(22)25-11-16(21)20-13-7-10-26(23,24)12-13/h1-2,5-6,13H,3-4,7-12H2,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9095 kcal/mol

Physical Properties
Molecular Weight: 383.44 g/mol	logS: -4.08935	SlogP: 1.484	Reactive groups: 0

Topological Properties
Globularity: 0.0742721	Sterimol/B1: 3.02762	Sterimol/B2: 3.24515	Sterimol/B3: 4.78325
Sterimol/B4: 7.92429	Sterimol/L: 16.0083

Surface and Volume Properties
Accessible surface: 618.715	Positive charged surface: 363.076	Negative charged surface: 255.639	Volume: 332.625
Hydrophobic surface: 478.602	Hydrophilic surface: 140.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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.