MMsINC Database Search


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MMsINC code: MMs00159272

Type: Neutral
Formula: C₁₈H₁₄F₃N₃OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C18H14F3N3OS/c19-18(20,21)13-7-4-8-14(9-13)23-16(25)11-26-17-22-10-15(24-17)12-5-2-1-3-6-12/h1-10H,11H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9264 kcal/mol

Physical Properties
Molecular Weight: 377.39 g/mol	logS: -7.0604	SlogP: 5.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0101302	Sterimol/B1: 3.02512	Sterimol/B2: 3.25521	Sterimol/B3: 3.94988
Sterimol/B4: 4.24255	Sterimol/L: 21.4629

Surface and Volume Properties
Accessible surface: 620.347	Positive charged surface: 298.258	Negative charged surface: 322.09	Volume: 322.25
Hydrophobic surface: 392.946	Hydrophilic surface: 227.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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.