MMsINC Database Search


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MMsINC code: MMs02609869

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1cccnc1)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H12F3N3O2S/c1-11-22-10-15(16(23-11)12-4-3-7-21-9-12)26(24,25)14-6-2-5-13(8-14)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)=73.6204 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -4.43817	SlogP: 4.01012	Reactive groups: 0

Topological Properties
Globularity: 0.175531	Sterimol/B1: 2.2243	Sterimol/B2: 3.93408	Sterimol/B3: 4.457
Sterimol/B4: 9.51619	Sterimol/L: 13.889

Surface and Volume Properties
Accessible surface: 567.494	Positive charged surface: 283.031	Negative charged surface: 282.969	Volume: 305.875
Hydrophobic surface: 378.793	Hydrophilic surface: 188.701

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.