MMsINC Database Search


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MMsINC code: MMs00273010

Type: Neutral
Formula: C₁₄H₁₂F₃N₃OS₂

SMILES:

s1cccc1-c1nc(SCC(=O)NCC=C)nc(c1)C(F)(F)F

InChI:

InChI=1/C14H12F3N3OS2/c1-2-5-18-12(21)8-23-13-19-9(10-4-3-6-22-10)7-11(20-13)14(15,16)17/h2-4,6-7H,1,5,8H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8705 kcal/mol

Physical Properties
Molecular Weight: 359.396 g/mol	logS: -5.80688	SlogP: 3.9297	Reactive groups: 0

Topological Properties
Globularity: 0.0128336	Sterimol/B1: 2.2413	Sterimol/B2: 3.27236	Sterimol/B3: 4.3854
Sterimol/B4: 5.7105	Sterimol/L: 19.5522

Surface and Volume Properties
Accessible surface: 592.597	Positive charged surface: 252	Negative charged surface: 340.597	Volume: 293.75
Hydrophobic surface: 311.824	Hydrophilic surface: 280.773

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.