MMsINC Database Search


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

MMsINC code: MMs01713860

Type: Neutral
Formula: C₂₀H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CC[NH2+]CC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H21N3O3S/c21-27(25,26)17-10-8-15(9-11-17)12-13-22-14-20(24)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-11,22H,12-14H2,(H,23,24)(H2,21,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5413 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -5.26338	SlogP: 1.23177	Reactive groups: 0

Topological Properties
Globularity: 0.0205202	Sterimol/B1: 3.10554	Sterimol/B2: 3.54408	Sterimol/B3: 3.80883
Sterimol/B4: 7.06253	Sterimol/L: 21.9717

Surface and Volume Properties
Accessible surface: 673.442	Positive charged surface: 382.328	Negative charged surface: 281.194	Volume: 361.75
Hydrophobic surface: 473.232	Hydrophilic surface: 200.21

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01713862
ENAMINE-ZINC06937470