MMsINC Database Search


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

MMsINC code: MMs01679614

Type: Neutral
Formula: C₁₆H₁₇FO₂S

SMILES:

S(Cc1ccccc1)CC(O)c1cc(F)ccc1OC

InChI:

InChI=1/C16H17FO2S/c1-19-16-8-7-13(17)9-14(16)15(18)11-20-10-12-5-3-2-4-6-12/h2-9,15,18H,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2472 kcal/mol

Physical Properties
Molecular Weight: 292.374 g/mol	logS: -4.26104	SlogP: 4.163	Reactive groups: 0

Topological Properties
Globularity: 0.033279	Sterimol/B1: 2.357	Sterimol/B2: 3.19936	Sterimol/B3: 3.29701
Sterimol/B4: 7.46049	Sterimol/L: 16.7681

Surface and Volume Properties
Accessible surface: 549.387	Positive charged surface: 332.005	Negative charged surface: 217.381	Volume: 278.125
Hydrophobic surface: 477.452	Hydrophilic surface: 71.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.