MMsINC Database Search


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

MMsINC code: MMs01341473

Type: Neutral
Formula: C₁₈H₁₇FO₃S

SMILES:

s1cccc1C(=O)COC(=O)C1(CCCC1)c1ccccc1F

InChI:

InChI=1/C18H17FO3S/c19-14-7-2-1-6-13(14)18(9-3-4-10-18)17(21)22-12-15(20)16-8-5-11-23-16/h1-2,5-8,11H,3-4,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.722 kcal/mol

Physical Properties
Molecular Weight: 332.395 g/mol	logS: -5.36092	SlogP: 4.1251	Reactive groups: 0

Topological Properties
Globularity: 0.0812043	Sterimol/B1: 2.89205	Sterimol/B2: 3.02145	Sterimol/B3: 4.07598
Sterimol/B4: 7.98857	Sterimol/L: 15.0001

Surface and Volume Properties
Accessible surface: 558.079	Positive charged surface: 289.837	Negative charged surface: 268.243	Volume: 302.125
Hydrophobic surface: 503.212	Hydrophilic surface: 54.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.