MMsINC Database Search


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MMsINC code: MMs02166791

Type: Ionized
Formula: C₁₆H₁₂F₃O₄S₂-

SMILES:

S(=O)(=O)(CCSc1ccccc1C(=O)[O-])c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H13F3O4S2/c17-16(18,19)11-4-3-5-12(10-11)25(22,23)9-8-24-14-7-2-1-6-13(14)15(20)21/h1-7,10H,8-9H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1607 kcal/mol

Physical Properties
Molecular Weight: 389.394 g/mol	logS: -5.62771	SlogP: 2.9464	Reactive groups: 0

Topological Properties
Globularity: 0.0329727	Sterimol/B1: 3.53147	Sterimol/B2: 3.71212	Sterimol/B3: 3.9125
Sterimol/B4: 5.54028	Sterimol/L: 17.2783

Surface and Volume Properties
Accessible surface: 585.528	Positive charged surface: 205.317	Negative charged surface: 380.211	Volume: 308
Hydrophobic surface: 317.424	Hydrophilic surface: 268.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02166790
MAYBRIDGE-ZINC04324673