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MMsINC code: MMs00986328

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C20H23ClN2O2S/c1-23-17-8-7-15(21)11-16(17)18(12-20(23)25)26-13-19(24)22-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1604 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -6.04084	SlogP: 4.3972	Reactive groups: 0

Topological Properties
Globularity: 0.0222005	Sterimol/B1: 2.76207	Sterimol/B2: 3.36892	Sterimol/B3: 3.62047
Sterimol/B4: 8.73505	Sterimol/L: 20.3079

Surface and Volume Properties
Accessible surface: 665.28	Positive charged surface: 410.604	Negative charged surface: 254.675	Volume: 366.75
Hydrophobic surface: 532.846	Hydrophilic surface: 132.434

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.