MMsINC Database Search


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MMsINC code: MMs02865218

Type: Ionized
Formula: C₆H₄F₃N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C6H4F3N2O2S/c7-6(8,9)4-1-2-5(11-3-4)14(10,12)13/h1-3H,(H-,10,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7059 kcal/mol

Physical Properties
Molecular Weight: 225.17 g/mol	logS: -1.74555	SlogP: 1.3835	Reactive groups: 0

Topological Properties
Globularity: 0.0592298	Sterimol/B1: 2.53387	Sterimol/B2: 2.98843	Sterimol/B3: 3.42123
Sterimol/B4: 4.8586	Sterimol/L: 10.7254

Surface and Volume Properties
Accessible surface: 350.022	Positive charged surface: 102.567	Negative charged surface: 247.455	Volume: 151.5
Hydrophobic surface: 126.502	Hydrophilic surface: 223.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02865217
PUBCHEM-ZINC02046997