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MMsINC code: MMs00968442

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂S

SMILES:

Clc1cc2c(nc3c(CCCC3)c2SCC(=O)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C22H21ClN2O2S/c1-27-16-6-4-5-15(12-16)24-21(26)13-28-22-17-7-2-3-8-19(17)25-20-10-9-14(23)11-18(20)22/h4-6,9-12H,2-3,7-8,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.546 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -6.86473	SlogP: 5.50634	Reactive groups: 0

Topological Properties
Globularity: 0.0382184	Sterimol/B1: 2.45965	Sterimol/B2: 4.29267	Sterimol/B3: 4.73093
Sterimol/B4: 8.51644	Sterimol/L: 18.377

Surface and Volume Properties
Accessible surface: 675.83	Positive charged surface: 410.163	Negative charged surface: 261.667	Volume: 377.5
Hydrophobic surface: 582.667	Hydrophilic surface: 93.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.