MMsINC Database Search


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

MMsINC code: MMs01269910

Type: Neutral
Formula: C₁₅H₁₃FO₂S

SMILES:

s1c2CCCc2cc1C(OCc1ccc(F)cc1)=O

InChI:

InChI=1/C15H13FO2S/c16-12-6-4-10(5-7-12)9-18-15(17)14-8-11-2-1-3-13(11)19-14/h4-8H,1-3,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8137 kcal/mol

Physical Properties
Molecular Weight: 276.331 g/mol	logS: -4.20975	SlogP: 3.99924	Reactive groups: 0

Topological Properties
Globularity: 0.0534279	Sterimol/B1: 2.42699	Sterimol/B2: 4.07776	Sterimol/B3: 4.3704
Sterimol/B4: 4.8444	Sterimol/L: 16.2492

Surface and Volume Properties
Accessible surface: 508.796	Positive charged surface: 290.693	Negative charged surface: 218.103	Volume: 251.625
Hydrophobic surface: 465.064	Hydrophilic surface: 43.732

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: no related molecules available.