MMsINC Database Search


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MMsINC code: MMs01718420

Type: Ionized
Formula: C₁₃H₈F₂NO₅S-

SMILES:

S(=O)(=O)(Nc1c(F)cccc1F)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C13H9F2NO5S/c14-9-2-1-3-10(15)12(9)16-22(20,21)7-4-5-11(17)8(6-7)13(18)19/h1-6,16-17H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9319 kcal/mol

Physical Properties
Molecular Weight: 328.271 g/mol	logS: -3.50458	SlogP: 0.8347	Reactive groups: 0

Topological Properties
Globularity: 0.269281	Sterimol/B1: 2.77146	Sterimol/B2: 3.29998	Sterimol/B3: 4.81847
Sterimol/B4: 7.5002	Sterimol/L: 11.0746

Surface and Volume Properties
Accessible surface: 448.803	Positive charged surface: 183.063	Negative charged surface: 265.74	Volume: 248.25
Hydrophobic surface: 259.059	Hydrophilic surface: 189.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01718419
ENAMINE-ZINC07002820