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MMsINC code: MMs01060638

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2noc-3c2CCc2sccc2-3)c(cc1)C

InChI:

InChI=1/C21H20ClN3O2S/c1-13-2-3-14(22)12-17(13)24-7-9-25(10-8-24)21(26)19-16-4-5-18-15(6-11-28-18)20(16)27-23-19/h2-3,6,11-12H,4-5,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.943 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -5.41039	SlogP: 4.42586	Reactive groups: 0

Topological Properties
Globularity: 0.0750853	Sterimol/B1: 2.13029	Sterimol/B2: 4.27707	Sterimol/B3: 4.71073
Sterimol/B4: 7.76433	Sterimol/L: 18.839

Surface and Volume Properties
Accessible surface: 643.539	Positive charged surface: 364.562	Negative charged surface: 278.977	Volume: 366.875
Hydrophobic surface: 586.619	Hydrophilic surface: 56.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.