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MMsINC code: MMs01010327

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1cnc(SCc2ccc(cc2)C)nc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H20ClN3O2S/c1-3-27-17-10-8-16(9-11-17)24-20(26)19-18(22)12-23-21(25-19)28-13-15-6-4-14(2)5-7-15/h4-12H,3,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2657 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -7.38749	SlogP: 5.64812	Reactive groups: 0

Topological Properties
Globularity: 0.022898	Sterimol/B1: 3.06021	Sterimol/B2: 3.37177	Sterimol/B3: 3.9679
Sterimol/B4: 7.70853	Sterimol/L: 23.5748

Surface and Volume Properties
Accessible surface: 718.331	Positive charged surface: 422.775	Negative charged surface: 295.556	Volume: 380.625
Hydrophobic surface: 585.162	Hydrophilic surface: 133.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.