MMsINC Database Search


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MMsINC code: MMs02615896

Type: Neutral
Formula: C₁₇H₁₂F₃N₃OS

SMILES:

S(=O)(C)c1cnc(nc1-c1ccc(cc1)C(F)(F)F)-c1ccncc1

InChI:

InChI=1/C17H12F3N3OS/c1-25(24)14-10-22-16(12-6-8-21-9-7-12)23-15(14)11-2-4-13(5-3-11)17(18,19)20/h2-10H,1H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.092 kcal/mol

Physical Properties
Molecular Weight: 363.363 g/mol	logS: -5.45716	SlogP: 4.2733	Reactive groups: 0

Topological Properties
Globularity: 0.0504088	Sterimol/B1: 2.24061	Sterimol/B2: 2.45387	Sterimol/B3: 3.80914
Sterimol/B4: 8.32037	Sterimol/L: 15.9844

Surface and Volume Properties
Accessible surface: 549.189	Positive charged surface: 302.661	Negative charged surface: 239.685	Volume: 301
Hydrophobic surface: 368.644	Hydrophilic surface: 180.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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.