MMsINC Database Search


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

MMsINC code: MMs02690485

Type: Neutral
Formula: C₁₅H₁₃FOS

SMILES:

S(=O)(\C(\F)=C/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H13FOS/c1-12-7-9-14(10-8-12)18(17)15(16)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6887 kcal/mol

Physical Properties
Molecular Weight: 260.332 g/mol	logS: -4.86789	SlogP: 4.17962	Reactive groups: 0

Topological Properties
Globularity: 0.0961638	Sterimol/B1: 2.82757	Sterimol/B2: 3.1085	Sterimol/B3: 4.93609
Sterimol/B4: 6.02472	Sterimol/L: 14.9619

Surface and Volume Properties
Accessible surface: 482.234	Positive charged surface: 263.867	Negative charged surface: 218.368	Volume: 246.25
Hydrophobic surface: 428.853	Hydrophilic surface: 53.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02690486
PUBCHEM-ZINC00482029