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MMsINC code: MMs00962179

Type: Neutral
Formula: C₂₂H₂₀ClFN₂OS

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)NCc3ccc(F)cc3)c2cc1

InChI:

InChI=1/C22H20ClFN2OS/c23-15-7-10-18-20(11-15)26-19-4-2-1-3-17(19)22(18)28-13-21(27)25-12-14-5-8-16(24)9-6-14/h5-11H,1-4,12-13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0153 kcal/mol

Physical Properties
Molecular Weight: 414.932 g/mol	logS: -7.05337	SlogP: 5.58094	Reactive groups: 0

Topological Properties
Globularity: 0.0672733	Sterimol/B1: 3.78087	Sterimol/B2: 4.38093	Sterimol/B3: 4.44057
Sterimol/B4: 8.90663	Sterimol/L: 17.14

Surface and Volume Properties
Accessible surface: 673.392	Positive charged surface: 369.54	Negative charged surface: 299.806	Volume: 373.5
Hydrophobic surface: 582.714	Hydrophilic surface: 90.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.