MMsINC Database Search


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

MMsINC code: MMs00200719

Type: Neutral
Formula: C₂₀H₁₇FO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CC(=O)c1ccc(F)cc1

InChI:

InChI=1/C20H17FO3S2/c1-14-4-10-17(11-5-14)26(23,24)20(19-3-2-12-25-19)13-18(22)15-6-8-16(21)9-7-15/h2-12,20H,13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6668 kcal/mol

Physical Properties
Molecular Weight: 388.483 g/mol	logS: -5.85021	SlogP: 5.07912	Reactive groups: 0

Topological Properties
Globularity: 0.050885	Sterimol/B1: 2.9859	Sterimol/B2: 3.65632	Sterimol/B3: 4.10565
Sterimol/B4: 7.51928	Sterimol/L: 17.8142

Surface and Volume Properties
Accessible surface: 600.307	Positive charged surface: 293.596	Negative charged surface: 306.711	Volume: 343.5
Hydrophobic surface: 539.6	Hydrophilic surface: 60.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.