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MMsINC code: MMs02409308

Type: Neutral
Formula: C₁₆H₂₀Cl₂N₄O₂S

SMILES:

ClC(CN(CC(Cl)C)c1ccc(S(=O)(=O)Nc2ncccn2)cc1)C

InChI:

InChI=1/C16H20Cl2N4O2S/c1-12(17)10-22(11-13(2)18)14-4-6-15(7-5-14)25(23,24)21-16-19-8-3-9-20-16/h3-9,12-13H,10-11H2,1-2H3,(H,19,20,21)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5297 kcal/mol

Physical Properties
Molecular Weight: 403.334 g/mol	logS: -4.66371	SlogP: 4.1782	Reactive groups: 0

Topological Properties
Globularity: 0.170276	Sterimol/B1: 2.05469	Sterimol/B2: 4.60711	Sterimol/B3: 4.6269
Sterimol/B4: 8.68988	Sterimol/L: 14.5234

Surface and Volume Properties
Accessible surface: 603.21	Positive charged surface: 354.125	Negative charged surface: 249.085	Volume: 343.75
Hydrophobic surface: 354.447	Hydrophilic surface: 248.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.