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MMsINC code: MMs01018386

Type: Neutral
Formula: C₂₀H₁₉ClFN₃OS

SMILES:

Clc1cc(NC(=O)NCc2c3CCCCc3sc2-n2cccc2)ccc1F

InChI:

InChI=1/C20H19ClFN3OS/c21-16-11-13(7-8-17(16)22)24-20(26)23-12-15-14-5-1-2-6-18(14)27-19(15)25-9-3-4-10-25/h3-4,7-11H,1-2,5-6,12H2,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0334 kcal/mol

Physical Properties
Molecular Weight: 403.909 g/mol	logS: -5.44027	SlogP: 5.79814	Reactive groups: 0

Topological Properties
Globularity: 0.0530993	Sterimol/B1: 2.72162	Sterimol/B2: 3.19557	Sterimol/B3: 3.8681
Sterimol/B4: 9.80445	Sterimol/L: 16.9604

Surface and Volume Properties
Accessible surface: 644.643	Positive charged surface: 338.98	Negative charged surface: 305.663	Volume: 358.5
Hydrophobic surface: 562.095	Hydrophilic surface: 82.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.