MMsINC Database Search


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

MMsINC code: MMs01524004

Type: Neutral
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C20H25N3O3S/c1-22(2)13-6-12-21-20(24)17-8-5-9-18(15-17)27(25,26)23-14-11-16-7-3-4-10-19(16)23/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0636 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.52757	SlogP: 0.70237	Reactive groups: 0

Topological Properties
Globularity: 0.0832807	Sterimol/B1: 2.60923	Sterimol/B2: 3.78749	Sterimol/B3: 5.16545
Sterimol/B4: 6.71689	Sterimol/L: 18.608

Surface and Volume Properties
Accessible surface: 669.342	Positive charged surface: 467.556	Negative charged surface: 201.785	Volume: 373.375
Hydrophobic surface: 504.715	Hydrophilic surface: 164.627

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:

Ions/Tautomers related molecules

MMs01524005
ENAMINE-ZINC03611047