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CHEMDIV-ZINC06798740

MMsINC code: MMs01027097

Type: Ionized
Formula: C₂₂H₂₆N₃OS+

SMILES:

S(c1c2c([nH]c1C(=O)NCC1[NH+](CCC1)CC)cccc2)c1ccccc1

InChI:

InChI=1/C22H25N3OS/c1-2-25-14-8-9-16(25)15-23-22(26)20-21(27-17-10-4-3-5-11-17)18-12-6-7-13-19(18)24-20/h3-7,10-13,16,24H,2,8-9,14-15H2,1H3,(H,23,26)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7591 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.536 g/mol	logS: -5.57218	SlogP: 3.1161	Reactive groups: 0

Topological Properties
Globularity: 0.0679959	Sterimol/B1: 3.22156	Sterimol/B2: 4.48501	Sterimol/B3: 4.58164
Sterimol/B4: 7.67052	Sterimol/L: 16.3517

Surface and Volume Properties
Accessible surface: 668.118	Positive charged surface: 424.724	Negative charged surface: 240.138	Volume: 384.5
Hydrophobic surface: 581.7	Hydrophilic surface: 86.418

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

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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Parent related molecule:

MMs01027096
CHEMDIV-ZINC06798740