MMsINC Database Search


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MMsINC code: MMs01223073

Type: Ionized
Formula: C₁₃H₉FNO₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.79429 kcal/mol

Physical Properties
Molecular Weight: 310.281 g/mol	logS: -3.2096	SlogP: 0.6956	Reactive groups: 0

Topological Properties
Globularity: 0.294044	Sterimol/B1: 3.271	Sterimol/B2: 3.62957	Sterimol/B3: 4.60705
Sterimol/B4: 6.28331	Sterimol/L: 10.9887

Surface and Volume Properties
Accessible surface: 457.695	Positive charged surface: 191.624	Negative charged surface: 266.071	Volume: 245.75
Hydrophobic surface: 258.439	Hydrophilic surface: 199.256

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:

MMs01223072
ENAMINE-ZINC00073719