MMsINC Database Search


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MMsINC code: MMs01682709

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C(F)(F)F

InChI:

InChI=1/C17H12F3N3O2S/c18-17(19,20)11-6-2-4-8-13(11)23-15(25)10-5-1-3-7-12(10)22-16(23)26-9-14(21)24/h1-8H,9H2,(H2,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4528 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -6.29227	SlogP: 3.8833	Reactive groups: 0

Topological Properties
Globularity: 0.163312	Sterimol/B1: 2.856	Sterimol/B2: 4.01219	Sterimol/B3: 4.7609
Sterimol/B4: 10.0303	Sterimol/L: 14.1605

Surface and Volume Properties
Accessible surface: 558.56	Positive charged surface: 280.221	Negative charged surface: 278.339	Volume: 306.5
Hydrophobic surface: 331.839	Hydrophilic surface: 226.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.