MMsINC Database Search


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

MMsINC code: MMs03219651

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(C(CCO)c1ccccc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,16H,7-9H2,1H3,(H,15,17)(H,18,19)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.094 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.78577	SlogP: 0.1934	Reactive groups: 0

Topological Properties
Globularity: 0.118617	Sterimol/B1: 3.49986	Sterimol/B2: 3.79507	Sterimol/B3: 5.89332
Sterimol/B4: 6.43661	Sterimol/L: 14.1123

Surface and Volume Properties
Accessible surface: 543.481	Positive charged surface: 315.469	Negative charged surface: 228.012	Volume: 280.625
Hydrophobic surface: 353.213	Hydrophilic surface: 190.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03219650
PUBCHEM-ZINC05167425