MMsINC Database Search


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

MMsINC code: MMs02101792

Type: Neutral
Formula: C₁₄H₁₁FO₄S₂

SMILES:

s1c2S(=O)(=O)CCC(OC(=O)c3ccc(F)cc3)c2cc1

InChI:

InChI=1/C14H11FO4S2/c15-10-3-1-9(2-4-10)13(16)19-12-6-8-21(17,18)14-11(12)5-7-20-14/h1-5,7,12H,6,8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1792 kcal/mol

Physical Properties
Molecular Weight: 326.368 g/mol	logS: -4.2858	SlogP: 3.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0965236	Sterimol/B1: 2.42425	Sterimol/B2: 4.47519	Sterimol/B3: 4.77137
Sterimol/B4: 5.106	Sterimol/L: 15.1465

Surface and Volume Properties
Accessible surface: 497.686	Positive charged surface: 204.663	Negative charged surface: 293.023	Volume: 260.875
Hydrophobic surface: 403.395	Hydrophilic surface: 94.291

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.