MMsINC Database Search


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MMsINC code: MMs01459526

Type: Neutral
Formula: C₁₇H₁₁F₂N₃OS

SMILES:

S(C(C#N)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C17H11F2N3OS/c1-10(9-20)24-17-21-14-5-3-2-4-12(14)16(23)22(17)15-7-6-11(18)8-13(15)19/h2-8,10H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.144 kcal/mol

Physical Properties
Molecular Weight: 343.357 g/mol	logS: -6.2517	SlogP: 4.25798	Reactive groups: 0

Topological Properties
Globularity: 0.111037	Sterimol/B1: 2.35821	Sterimol/B2: 3.29191	Sterimol/B3: 4.31197
Sterimol/B4: 9.46495	Sterimol/L: 14.4141

Surface and Volume Properties
Accessible surface: 539.846	Positive charged surface: 261.383	Negative charged surface: 278.462	Volume: 292.375
Hydrophobic surface: 412.737	Hydrophilic surface: 127.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.