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MMsINC code: MMs01724345

Type: Ionized
Formula: C₂₃H₂₄N₅OS+

SMILES:

s1cc(c2c1nc(nc2NCC[NH+]1CCOCC1)-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C23H23N5OS/c1-2-6-17(7-3-1)18-16-30-23-20(18)22(25-10-11-28-12-14-29-15-13-28)26-21(27-23)19-8-4-5-9-24-19/h1-9,16H,10-15H2,(H,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.653 kcal/mol

Physical Properties
Molecular Weight: 418.545 g/mol	logS: -6.64807	SlogP: 2.7473	Reactive groups: 0

Topological Properties
Globularity: 0.0599246	Sterimol/B1: 2.14942	Sterimol/B2: 3.55278	Sterimol/B3: 3.60919
Sterimol/B4: 11.5498	Sterimol/L: 16.342

Surface and Volume Properties
Accessible surface: 708.36	Positive charged surface: 490.609	Negative charged surface: 213.888	Volume: 403
Hydrophobic surface: 619.217	Hydrophilic surface: 89.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01724344
ENAMINE-ZINC07191869