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MMsINC code: MMs01666858

Type: Ionized
Formula: C₁₄H₁₃F₂N₂O₄S₂-

SMILES:

S(=O)(=O)(NC(C)c1ccc(S(=O)([O-])=[NH])cc1)c1c(F)cccc1F

InChI:

InChI=1/C14H13F2N2O4S2/c1-9(10-5-7-11(8-6-10)23(17,19)20)18-24(21,22)14-12(15)3-2-4-13(14)16/h2-9,18H,1H3,(H-,17,19,20)/q-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.81175 kcal/mol

Physical Properties
Molecular Weight: 375.396 g/mol	logS: -4.15893	SlogP: 2.0714	Reactive groups: 0

Topological Properties
Globularity: 0.257273	Sterimol/B1: 1.99901	Sterimol/B2: 3.20227	Sterimol/B3: 4.43183
Sterimol/B4: 8.39455	Sterimol/L: 12.7313

Surface and Volume Properties
Accessible surface: 501.836	Positive charged surface: 221.253	Negative charged surface: 280.583	Volume: 293.625
Hydrophobic surface: 314.391	Hydrophilic surface: 187.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01666857
ENAMINE-ZINC06510375