MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

IBS-ZINC05348998

MMsINC code: MMs01943347

Type: Ionized
Formula: C₂₂H₂₄N₅OS+

SMILES:

s1c2nc3CC[NH+](Cc3cc2c(N)c1C(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C22H23N5OS/c1-27-9-7-17-14(12-27)10-16-19(23)20(29-22(16)26-17)21(28)24-8-6-13-11-25-18-5-3-2-4-15(13)18/h2-5,10-11,25H,6-9,12,23H2,1H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7907 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.534 g/mol	logS: -4.71472	SlogP: 2.16944	Reactive groups: 0

Topological Properties
Globularity: 0.0373634	Sterimol/B1: 4.34679	Sterimol/B2: 4.37925	Sterimol/B3: 4.78401
Sterimol/B4: 4.96952	Sterimol/L: 22.4452

Surface and Volume Properties
Accessible surface: 693.34	Positive charged surface: 473.821	Negative charged surface: 209.195	Volume: 387.375
Hydrophobic surface: 495.28	Hydrophilic surface: 198.06

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01943346
IBS-ZINC05348998