MMsINC Database Search


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MMsINC code: MMs00753792

Type: Neutral
Formula: C₁₆H₁₁ClF₃N₃OS

SMILES:

Clc1ccc(cc1)-c1nc(SCC(=O)NC)c(C#N)c(c1)C(F)(F)F

InChI:

InChI=1/C16H11ClF3N3OS/c1-22-14(24)8-25-15-11(7-21)12(16(18,19)20)6-13(23-15)9-2-4-10(17)5-3-9/h2-6H,8H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9995 kcal/mol

Physical Properties
Molecular Weight: 385.797 g/mol	logS: -6.16892	SlogP: 4.44208	Reactive groups: 0

Topological Properties
Globularity: 0.0133888	Sterimol/B1: 2.63712	Sterimol/B2: 2.63909	Sterimol/B3: 7.19307
Sterimol/B4: 7.67671	Sterimol/L: 14.3666

Surface and Volume Properties
Accessible surface: 590.955	Positive charged surface: 249.247	Negative charged surface: 336.018	Volume: 311.375
Hydrophobic surface: 337.688	Hydrophilic surface: 253.267

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.