MMsINC Database Search


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MMsINC code: MMs02612717

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(C)c1cnc(nc1-c1ccccc1)-c1ccc(nc1)C(F)(F)F

InChI:

InChI=1/C17H12F3N3O2S/c1-26(24,25)13-10-22-16(23-15(13)11-5-3-2-4-6-11)12-7-8-14(21-9-12)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)=99.5355 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -5.4606	SlogP: 3.9394	Reactive groups: 0

Topological Properties
Globularity: 0.0619241	Sterimol/B1: 2.31903	Sterimol/B2: 3.78709	Sterimol/B3: 4.90529
Sterimol/B4: 6.46627	Sterimol/L: 15.3435

Surface and Volume Properties
Accessible surface: 562.738	Positive charged surface: 272.762	Negative charged surface: 282.605	Volume: 307.375
Hydrophobic surface: 370.258	Hydrophilic surface: 192.48

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.