MMsINC Database Search


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MMsINC code: MMs02171381

Type: Neutral
Formula: C₂₂H₁₅F₃N₂OS

SMILES:

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

InChI:

InChI=1/C22H15F3N2OS/c1-14-2-4-15(5-3-14)19-13-29-21(27-19)16-6-9-18(10-7-16)28-20-11-8-17(12-26-20)22(23,24)25/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6778 kcal/mol

Physical Properties
Molecular Weight: 412.435 g/mol	logS: -7.70165	SlogP: 7.30312	Reactive groups: 0

Topological Properties
Globularity: 0.0476816	Sterimol/B1: 2.44206	Sterimol/B2: 4.27409	Sterimol/B3: 4.33262
Sterimol/B4: 6.90485	Sterimol/L: 20.9639

Surface and Volume Properties
Accessible surface: 660.93	Positive charged surface: 302.963	Negative charged surface: 357.967	Volume: 360.25
Hydrophobic surface: 538.923	Hydrophilic surface: 122.007

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.