MMsINC Database Search


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MMsINC code: MMs02612168

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(C)c1cnc(nc1-c1ccccc1C(F)(F)F)-c1cccnc1

InChI:

InChI=1/C17H12F3N3O2S/c1-26(24,25)14-10-22-16(11-5-4-8-21-9-11)23-15(14)12-6-2-3-7-13(12)17(18,19)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5623 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -5.30768	SlogP: 3.9394	Reactive groups: 0

Topological Properties
Globularity: 0.129002	Sterimol/B1: 2.96318	Sterimol/B2: 3.80585	Sterimol/B3: 5.36575
Sterimol/B4: 6.22272	Sterimol/L: 14.3022

Surface and Volume Properties
Accessible surface: 524.446	Positive charged surface: 277	Negative charged surface: 241.46	Volume: 304
Hydrophobic surface: 374.604	Hydrophilic surface: 149.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.