MMsINC Database Search


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MMsINC code: MMs01619231

Type: Ionized
Formula: C₁₃H₉FNO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1ccc(F)cc1

InChI:

InChI=1/C13H10FNO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)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)=27.2417 kcal/mol

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

Topological Properties
Globularity: 0.324297	Sterimol/B1: 3.09008	Sterimol/B2: 3.9941	Sterimol/B3: 5.01461
Sterimol/B4: 5.62038	Sterimol/L: 10.6579

Surface and Volume Properties
Accessible surface: 451.948	Positive charged surface: 185.489	Negative charged surface: 266.459	Volume: 239.875
Hydrophobic surface: 280.265	Hydrophilic surface: 171.683

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:

MMs01619230
ENAMINE-ZINC05516109