MMsINC Database Search


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

MMsINC code: MMs01048943

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(CC(=O)NCCC)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C19H25N3O3S/c1-2-7-20-18(23)14-26-17-12-22(16-6-4-3-5-15(16)17)13-19(24)21-8-10-25-11-9-21/h3-6,12H,2,7-11,13-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3436 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -3.6498	SlogP: 2.3848	Reactive groups: 0

Topological Properties
Globularity: 0.0425851	Sterimol/B1: 3.5488	Sterimol/B2: 3.71623	Sterimol/B3: 4.06543
Sterimol/B4: 9.40383	Sterimol/L: 17.7623

Surface and Volume Properties
Accessible surface: 677.95	Positive charged surface: 475.154	Negative charged surface: 196.864	Volume: 363.125
Hydrophobic surface: 528.218	Hydrophilic surface: 149.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.