MMsINC Database Search


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MMsINC code: MMs02163074

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(S(=O)(=O)N)ccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H11F3N2O4S2/c14-13(15,16)9-3-1-6-12(7-9)24(21,22)18-10-4-2-5-11(8-10)23(17,19)20/h1-8,18H,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7037 kcal/mol

Physical Properties
Molecular Weight: 380.367 g/mol	logS: -4.32988	SlogP: 2.4651	Reactive groups: 0

Topological Properties
Globularity: 0.190813	Sterimol/B1: 2.54739	Sterimol/B2: 4.77317	Sterimol/B3: 4.95211
Sterimol/B4: 6.3332	Sterimol/L: 13.966

Surface and Volume Properties
Accessible surface: 534.435	Positive charged surface: 201.937	Negative charged surface: 332.498	Volume: 279.5
Hydrophobic surface: 220.184	Hydrophilic surface: 314.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02163075
MAYBRIDGE-ZINC04297075