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MMsINC code: MMs01878575

Type: Ionized
Formula: C₁₇H₁₂F₃N₂O₄S-

SMILES:

S(CC(=O)[O-])c1nc(cc(C(F)(F)F)c1C#N)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H13F3N2O4S/c1-25-13-4-3-9(5-14(13)26-2)12-6-11(17(18,19)20)10(7-21)16(22-12)27-8-15(23)24/h3-6H,8H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3972 kcal/mol

Physical Properties
Molecular Weight: 397.353 g/mol	logS: -5.61911	SlogP: 2.80978	Reactive groups: 0

Topological Properties
Globularity: 0.0460711	Sterimol/B1: 3.28921	Sterimol/B2: 3.69324	Sterimol/B3: 4.70028
Sterimol/B4: 8.0694	Sterimol/L: 16.3435

Surface and Volume Properties
Accessible surface: 596.519	Positive charged surface: 288.443	Negative charged surface: 303.345	Volume: 321.875
Hydrophobic surface: 293.806	Hydrophilic surface: 302.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01878574
IBS-ZINC04075023