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MMsINC code: MMs00212721

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O₂S

SMILES:

S(CC(=O)NCc1cccnc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C17H13F3N4O2S/c18-17(19,20)14-7-12(13-4-2-6-26-13)23-16(24-14)27-10-15(25)22-9-11-3-1-5-21-8-11/h1-8H,9-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4376 kcal/mol

Physical Properties
Molecular Weight: 394.377 g/mol	logS: -5.76531	SlogP: 4.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0227936	Sterimol/B1: 2.52136	Sterimol/B2: 4.71621	Sterimol/B3: 4.84827
Sterimol/B4: 4.94379	Sterimol/L: 20.4894

Surface and Volume Properties
Accessible surface: 641.724	Positive charged surface: 325.553	Negative charged surface: 316.171	Volume: 326.125
Hydrophobic surface: 397.18	Hydrophilic surface: 244.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.