MMsINC Database Search


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MMsINC code: MMs02158805

Type: Neutral
Formula: C₁₉H₁₇F₃N₂OS

SMILES:

s1cc(nc1-c1ccc(Oc2ncc(cc2)C(F)(F)F)cc1)C(C)(C)C

InChI:

InChI=1/C19H17F3N2OS/c1-18(2,3)15-11-26-17(24-15)12-4-7-14(8-5-12)25-16-9-6-13(10-23-16)19(20,21)22/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.27 kcal/mol

Physical Properties
Molecular Weight: 378.418 g/mol	logS: -5.75125	SlogP: 6.6252	Reactive groups: 0

Topological Properties
Globularity: 0.0606383	Sterimol/B1: 3.2001	Sterimol/B2: 4.0653	Sterimol/B3: 4.5138
Sterimol/B4: 5.25961	Sterimol/L: 18.4695

Surface and Volume Properties
Accessible surface: 622.094	Positive charged surface: 311.322	Negative charged surface: 310.773	Volume: 331.875
Hydrophobic surface: 449.471	Hydrophilic surface: 172.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.