MMsINC Database Search


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

MMsINC code: MMs02125078

Type: Neutral
Formula: C₁₉H₁₃FO₄S₂

SMILES:

s1cccc1\C=C\C(=O)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C19H13FO4S2/c20-15-5-10-18(11-6-15)26(22,23)24-16-7-3-14(4-8-16)19(21)12-9-17-2-1-13-25-17/h1-13H/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4776 kcal/mol

Physical Properties
Molecular Weight: 388.439 g/mol	logS: -6.16249	SlogP: 4.551	Reactive groups: 1

Topological Properties
Globularity: 0.0339234	Sterimol/B1: 3.01825	Sterimol/B2: 3.36013	Sterimol/B3: 4.42724
Sterimol/B4: 6.99319	Sterimol/L: 16.8643

Surface and Volume Properties
Accessible surface: 596.617	Positive charged surface: 236.665	Negative charged surface: 359.953	Volume: 325.75
Hydrophobic surface: 489.146	Hydrophilic surface: 107.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.