MMsINC Database Search


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

MMsINC code: MMs03053406

Type: Ionized
Formula: C₂₀H₂₃N₂O₂S+

SMILES:

s1cc(nc1C([NH2+]C)C)-c1cc(OC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H22N2O2S/c1-14(21-2)20-22-17(13-25-20)16-9-10-18(19(11-16)23-3)24-12-15-7-5-4-6-8-15/h4-11,13-14,21H,12H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9393 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -4.39349	SlogP: 4.0138	Reactive groups: 0

Topological Properties
Globularity: 0.0472546	Sterimol/B1: 2.41709	Sterimol/B2: 3.22243	Sterimol/B3: 5.36548
Sterimol/B4: 6.55564	Sterimol/L: 20.3249

Surface and Volume Properties
Accessible surface: 670.899	Positive charged surface: 458.771	Negative charged surface: 212.128	Volume: 355.625
Hydrophobic surface: 584.256	Hydrophilic surface: 86.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03053405
PUBCHEM-ZINC03709554