MMsINC Database Search


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MMsINC code: MMs01079375

Type: Neutral
Formula: C₂₀H₁₉ClF₃N₃OS

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(ccc1N1CCCCC1)C(F)(F)F

InChI:

InChI=1/C20H19ClF3N3OS/c21-15-7-4-13(5-8-15)18(28)26-19(29)25-16-12-14(20(22,23)24)6-9-17(16)27-10-2-1-3-11-27/h4-9,12H,1-3,10-11H2,(H2,25,26,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.099 kcal/mol

Physical Properties
Molecular Weight: 441.905 g/mol	logS: -7.29076	SlogP: 5.7874	Reactive groups: 0

Topological Properties
Globularity: 0.0667932	Sterimol/B1: 3.03235	Sterimol/B2: 4.37555	Sterimol/B3: 6.07669
Sterimol/B4: 6.86043	Sterimol/L: 16.8048

Surface and Volume Properties
Accessible surface: 669.899	Positive charged surface: 321.443	Negative charged surface: 348.456	Volume: 371.25
Hydrophobic surface: 468.032	Hydrophilic surface: 201.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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.