MMsINC Database Search


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

MMsINC code: MMs00970249

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S-

SMILES:

s1c(CCC(=O)[O-])c(nc1NCC=C)-c1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O3S/c1-3-10-17-16-18-15(13(22-16)8-9-14(19)20)11-4-6-12(21-2)7-5-11/h3-7H,1,8-10H2,2H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4955 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.92066	SlogP: 2.09907	Reactive groups: 0

Topological Properties
Globularity: 0.0904551	Sterimol/B1: 2.35831	Sterimol/B2: 3.52299	Sterimol/B3: 4.39604
Sterimol/B4: 9.65806	Sterimol/L: 16.5077

Surface and Volume Properties
Accessible surface: 584.313	Positive charged surface: 357.953	Negative charged surface: 226.36	Volume: 300
Hydrophobic surface: 388.99	Hydrophilic surface: 195.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00970248
CHEMDIV-ZINC04932677