MMsINC Database Search


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MMsINC code: MMs01223072

Type: Neutral
Formula: C₁₃H₁₀FNO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1ccc(F)cc1

InChI:

InChI=1/C13H10FNO5S/c14-8-1-4-10(5-2-8)21(19,20)15-9-3-6-12(16)11(7-9)13(17)18/h1-7,15-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4558 kcal/mol

Physical Properties
Molecular Weight: 311.289 g/mol	logS: -2.94915	SlogP: 2.0303	Reactive groups: 0

Topological Properties
Globularity: 0.261194	Sterimol/B1: 3.11268	Sterimol/B2: 3.74969	Sterimol/B3: 4.5388
Sterimol/B4: 6.11541	Sterimol/L: 11.9669

Surface and Volume Properties
Accessible surface: 474.837	Positive charged surface: 237.37	Negative charged surface: 237.467	Volume: 246.75
Hydrophobic surface: 261.483	Hydrophilic surface: 213.354

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs01223073
ENAMINE-ZINC00073719