MMsINC Database Search


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

MMsINC code: MMs03052845

Type: Ionized
Formula: C₂₀H₂₃N₂O₂S+

SMILES:

s1cc(nc1CC[NH2+]C)-c1cc(OC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H22N2O2S/c1-21-11-10-20-22-17(14-25-20)16-8-9-18(19(12-16)23-2)24-13-15-6-4-3-5-7-15/h3-9,12,14,21H,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7854 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -4.12775	SlogP: 3.39977	Reactive groups: 0

Topological Properties
Globularity: 0.0358159	Sterimol/B1: 2.02677	Sterimol/B2: 2.99365	Sterimol/B3: 4.23454
Sterimol/B4: 8.79668	Sterimol/L: 19.7485

Surface and Volume Properties
Accessible surface: 681.462	Positive charged surface: 475.072	Negative charged surface: 206.39	Volume: 356
Hydrophobic surface: 606.462	Hydrophilic surface: 75

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03052844
PUBCHEM-ZINC03708615