MMsINC Database Search


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

MMsINC code: MMs01661453

Type: Ionized
Formula: C₂₀H₂₄N₅OS+

SMILES:

S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)NCC[NH+]1CCOCC1

InChI:

InChI=1/C20H23N5OS/c27-20(21-9-10-25-11-13-26-14-12-25)22-16-7-5-15(6-8-16)19-23-17-3-1-2-4-18(17)24-19/h1-8H,9-14H2,(H,23,24)(H2,21,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3827 kcal/mol

Physical Properties
Molecular Weight: 382.512 g/mol	logS: -5.91517	SlogP: 1.4314	Reactive groups: 0

Topological Properties
Globularity: 0.00799807	Sterimol/B1: 3.17357	Sterimol/B2: 3.25865	Sterimol/B3: 3.6207
Sterimol/B4: 4.86185	Sterimol/L: 23.4403

Surface and Volume Properties
Accessible surface: 686.442	Positive charged surface: 462.601	Negative charged surface: 223.841	Volume: 374.25
Hydrophobic surface: 524.491	Hydrophilic surface: 161.951

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs01661452
ENAMINE-ZINC06315931