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MMsINC code: MMs00930743

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂S

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)N3CCC(CC3)C(=O)N)c2cc1

InChI:

InChI=1/C21H24ClN3O2S/c22-14-5-6-16-18(11-14)24-17-4-2-1-3-15(17)20(16)28-12-19(26)25-9-7-13(8-10-25)21(23)27/h5-6,11,13H,1-4,7-10,12H2,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3934 kcal/mol

Physical Properties
Molecular Weight: 417.961 g/mol	logS: -5.47192	SlogP: 3.58294	Reactive groups: 0

Topological Properties
Globularity: 0.103317	Sterimol/B1: 3.06927	Sterimol/B2: 4.00946	Sterimol/B3: 4.50571
Sterimol/B4: 9.8277	Sterimol/L: 15.9293

Surface and Volume Properties
Accessible surface: 665.249	Positive charged surface: 416.706	Negative charged surface: 244.109	Volume: 378.625
Hydrophobic surface: 499.179	Hydrophilic surface: 166.07

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.