MMsINC Database Search


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MMsINC code: MMs01830259

Type: Neutral
Formula: C₁₇H₁₇F₃N₄OS

SMILES:

S(CC(=O)N(CC)CC)C(Nc1cc(ccc1)C(F)(F)F)=C(C#N)C#N

InChI:

InChI=1/C17H17F3N4OS/c1-3-24(4-2)15(25)11-26-16(12(9-21)10-22)23-14-7-5-6-13(8-14)17(18,19)20/h5-8,23H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8069 kcal/mol

Physical Properties
Molecular Weight: 382.41 g/mol	logS: -5.34243	SlogP: 4.28917	Reactive groups: 0

Topological Properties
Globularity: 0.111426	Sterimol/B1: 3.39902	Sterimol/B2: 3.46699	Sterimol/B3: 4.15953
Sterimol/B4: 9.83234	Sterimol/L: 14.5469

Surface and Volume Properties
Accessible surface: 599.252	Positive charged surface: 292.941	Negative charged surface: 306.311	Volume: 336.875
Hydrophobic surface: 263.301	Hydrophilic surface: 335.951

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.