MMsINC Database Search


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

MMsINC code: MMs02738817

Type: Neutral
Formula: C₂₃H₁₅FO₄S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1cc(OC)c(OC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C23H15FO4S/c1-27-19-12-14(13-21-22(25)17-4-2-3-5-20(17)29-21)6-11-18(19)28-23(26)15-7-9-16(24)10-8-15/h2-13H,1H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.562 kcal/mol

Physical Properties
Molecular Weight: 406.433 g/mol	logS: -7.06301	SlogP: 5.383	Reactive groups: 1

Topological Properties
Globularity: 0.0428324	Sterimol/B1: 2.02716	Sterimol/B2: 2.23931	Sterimol/B3: 5.00817
Sterimol/B4: 8.20211	Sterimol/L: 20.483

Surface and Volume Properties
Accessible surface: 664.476	Positive charged surface: 355.1	Negative charged surface: 309.376	Volume: 360.125
Hydrophobic surface: 568.224	Hydrophilic surface: 96.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.