MMsINC Database Search


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MMsINC code: MMs01385143

Type: Neutral
Formula: C₁₇H₁₀F₃N₃OS

SMILES:

S(CC#N)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H10F3N3OS/c18-17(19,20)11-4-3-5-12(10-11)23-15(24)13-6-1-2-7-14(13)22-16(23)25-9-8-21/h1-7,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3826 kcal/mol

Physical Properties
Molecular Weight: 361.347 g/mol	logS: -6.39108	SlogP: 4.92158	Reactive groups: 0

Topological Properties
Globularity: 0.123761	Sterimol/B1: 2.73227	Sterimol/B2: 3.81037	Sterimol/B3: 4.55971
Sterimol/B4: 9.96363	Sterimol/L: 14.7802

Surface and Volume Properties
Accessible surface: 556.896	Positive charged surface: 247.926	Negative charged surface: 308.97	Volume: 297.125
Hydrophobic surface: 307.331	Hydrophilic surface: 249.565

Pharmacophoric Properties
Hydrogen bond donors: 0	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.