MMsINC Database Search


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

MMsINC code: MMs01598107

Type: Ionized
Formula: C₂₂H₂₉N₄O₂S+

SMILES:

S(CC(=O)c1[nH]ccc1)C1=Nc2c(cccc2)C(=O)N1CC[NH+](C(C)C)C(C)C

InChI:

InChI=1/C22H28N4O2S/c1-15(2)25(16(3)4)12-13-26-21(28)17-8-5-6-9-18(17)24-22(26)29-14-20(27)19-10-7-11-23-19/h5-11,15-16,23H,12-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7983 kcal/mol

Physical Properties
Molecular Weight: 413.566 g/mol	logS: -5.01103	SlogP: 2.7758	Reactive groups: 0

Topological Properties
Globularity: 0.27632	Sterimol/B1: 2.52832	Sterimol/B2: 4.70255	Sterimol/B3: 7.47191
Sterimol/B4: 7.72918	Sterimol/L: 14.5797

Surface and Volume Properties
Accessible surface: 632.803	Positive charged surface: 386.91	Negative charged surface: 245.893	Volume: 408.625
Hydrophobic surface: 462.362	Hydrophilic surface: 170.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01598106
ENAMINE-ZINC05212023