MMsINC Database Search


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

MMsINC code: MMs00897774

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C19H23NO4S/c1-15-6-8-16(9-7-15)14-25(22,23)11-10-19(21)20-13-17-4-3-5-18(12-17)24-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1624 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -3.8163	SlogP: 3.15772	Reactive groups: 0

Topological Properties
Globularity: 0.034626	Sterimol/B1: 2.83766	Sterimol/B2: 3.45204	Sterimol/B3: 4.47788
Sterimol/B4: 5.12321	Sterimol/L: 22.1111

Surface and Volume Properties
Accessible surface: 671.728	Positive charged surface: 428.918	Negative charged surface: 242.809	Volume: 345.875
Hydrophobic surface: 558.387	Hydrophilic surface: 113.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.