MMsINC Database Search


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MMsINC code: MMs02167101

Type: Neutral
Formula: C₁₇H₁₂F₃N₃OS₂

SMILES:

s1cccc1-c1nc(SCC(=O)Nc2ccccc2C(F)(F)F)ncc1

InChI:

InChI=1/C17H12F3N3OS2/c18-17(19,20)11-4-1-2-5-12(11)22-15(24)10-26-16-21-8-7-13(23-16)14-6-3-9-25-14/h1-9H,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7117 kcal/mol

Physical Properties
Molecular Weight: 395.429 g/mol	logS: -6.98159	SlogP: 5.2662	Reactive groups: 0

Topological Properties
Globularity: 0.0101503	Sterimol/B1: 2.49683	Sterimol/B2: 3.22273	Sterimol/B3: 3.29414
Sterimol/B4: 6.4175	Sterimol/L: 19.9678

Surface and Volume Properties
Accessible surface: 610.855	Positive charged surface: 269.229	Negative charged surface: 341.625	Volume: 320.875
Hydrophobic surface: 424.541	Hydrophilic surface: 186.314

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.