MMsINC Database Search


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MMsINC code: MMs01387658

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C18H16F3N3O2S/c1-2-24-15-6-4-3-5-14(15)23-17(24)27-11-16(25)22-12-7-9-13(10-8-12)26-18(19,20)21/h3-10H,2,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2173 kcal/mol

Physical Properties
Molecular Weight: 395.405 g/mol	logS: -6.8347	SlogP: 5.3719	Reactive groups: 0

Topological Properties
Globularity: 0.0146462	Sterimol/B1: 2.26104	Sterimol/B2: 2.52697	Sterimol/B3: 3.68668
Sterimol/B4: 7.95538	Sterimol/L: 20.8951

Surface and Volume Properties
Accessible surface: 630.859	Positive charged surface: 322.574	Negative charged surface: 308.286	Volume: 335.875
Hydrophobic surface: 399.634	Hydrophilic surface: 231.225

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.