MMsINC Database Search


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MMsINC code: MMs02108509

Type: Neutral
Formula: C₁₆H₁₁F₃N₄OS

SMILES:

s1cccc1-c1nc(ncc1)NC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H11F3N4OS/c17-16(18,19)10-3-1-4-11(9-10)21-15(24)23-14-20-7-6-12(22-14)13-5-2-8-25-13/h1-9H,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7032 kcal/mol

Physical Properties
Molecular Weight: 364.351 g/mol	logS: -5.83093	SlogP: 5.1794	Reactive groups: 0

Topological Properties
Globularity: 0.016994	Sterimol/B1: 2.30097	Sterimol/B2: 2.85013	Sterimol/B3: 4.15365
Sterimol/B4: 6.29333	Sterimol/L: 18.4914

Surface and Volume Properties
Accessible surface: 574.09	Positive charged surface: 266.976	Negative charged surface: 307.115	Volume: 294.375
Hydrophobic surface: 375.277	Hydrophilic surface: 198.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.