MMsINC Database Search


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MMsINC code: MMs00844714

Type: Ionized
Formula: C₁₃H₉FNO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H10FNO4S/c14-10-4-6-11(7-5-10)15-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0832 kcal/mol

Physical Properties
Molecular Weight: 294.282 g/mol	logS: -3.57155	SlogP: 0.99	Reactive groups: 0

Topological Properties
Globularity: 0.314962	Sterimol/B1: 3.18428	Sterimol/B2: 4.92948	Sterimol/B3: 5.29927
Sterimol/B4: 5.76174	Sterimol/L: 10.4815

Surface and Volume Properties
Accessible surface: 450.378	Positive charged surface: 187.558	Negative charged surface: 262.82	Volume: 240.125
Hydrophobic surface: 280.832	Hydrophilic surface: 169.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00844713
CHEMDIV-ZINC00227714