MMsINC Database Search


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

MMsINC code: MMs01526129

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C18H20N2O4S/c1-14-2-6-16(7-3-14)19-25(22,23)17-8-4-15(5-9-17)18(21)20-10-12-24-13-11-20/h2-9,19H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9204 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.85226	SlogP: 2.26822	Reactive groups: 0

Topological Properties
Globularity: 0.118586	Sterimol/B1: 1.97582	Sterimol/B2: 3.3235	Sterimol/B3: 4.19918
Sterimol/B4: 9.71093	Sterimol/L: 13.4992

Surface and Volume Properties
Accessible surface: 576.233	Positive charged surface: 368.707	Negative charged surface: 207.526	Volume: 325.125
Hydrophobic surface: 449.344	Hydrophilic surface: 126.889

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.