MMsINC Database Search


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

MMsINC code: MMs00444855

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)cc1C(=O)NC(C)C

InChI:

InChI=1/C16H20N2O4S2/c1-11(2)17-16(19)15-9-14(10-23-15)24(20,21)18(3)12-5-7-13(22-4)8-6-12/h5-11H,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.787 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.7799	SlogP: 2.72	Reactive groups: 0

Topological Properties
Globularity: 0.0493405	Sterimol/B1: 2.98982	Sterimol/B2: 4.4498	Sterimol/B3: 4.91364
Sterimol/B4: 6.83399	Sterimol/L: 16.4825

Surface and Volume Properties
Accessible surface: 611.464	Positive charged surface: 363.627	Negative charged surface: 247.837	Volume: 330.75
Hydrophobic surface: 463.369	Hydrophilic surface: 148.095

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.