MMsINC Database Search


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MMsINC code: MMs02690160

Type: Ionized
Formula: C₁₂H₉F₃N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(nc1)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C12H9F3N3O2S/c13-12(14,15)8-2-1-3-9(6-8)18-11-5-4-10(7-17-11)21(16,19)20/h1-7H,(H2-,16,17,18,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7418 kcal/mol

Physical Properties
Molecular Weight: 316.283 g/mol	logS: -3.36587	SlogP: 3.1271	Reactive groups: 0

Topological Properties
Globularity: 0.0251977	Sterimol/B1: 2.56138	Sterimol/B2: 2.58664	Sterimol/B3: 3.80331
Sterimol/B4: 5.93831	Sterimol/L: 15.6997

Surface and Volume Properties
Accessible surface: 491.996	Positive charged surface: 186.693	Negative charged surface: 305.303	Volume: 243.25
Hydrophobic surface: 258.787	Hydrophilic surface: 233.209

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02690159
PUBCHEM-ZINC00481385