MMsINC Database Search


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

MMsINC code: MMs01460124

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)N(CC)c1ccccc1)=O

InChI:

InChI=1/C19H21NO4S/c1-4-20(14-8-6-5-7-9-14)18(21)13-24-19(22)16-11-10-15(25-3)12-17(16)23-2/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.938 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -5.05604	SlogP: 3.627	Reactive groups: 0

Topological Properties
Globularity: 0.0360206	Sterimol/B1: 2.50194	Sterimol/B2: 3.23302	Sterimol/B3: 4.6665
Sterimol/B4: 8.06326	Sterimol/L: 17.7942

Surface and Volume Properties
Accessible surface: 642.167	Positive charged surface: 394.79	Negative charged surface: 247.378	Volume: 344.375
Hydrophobic surface: 513.218	Hydrophilic surface: 128.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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.