MMsINC Database Search


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

MMsINC code: MMs00444212

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(CC)C)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H20N2O4S2/c1-4-18(2)24(20,21)14-9-15(23-11-14)16(19)17-10-12-5-7-13(22-3)8-6-12/h5-9,11H,4,10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2038 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.39673	SlogP: 2.5935	Reactive groups: 0

Topological Properties
Globularity: 0.0578016	Sterimol/B1: 2.49815	Sterimol/B2: 3.0929	Sterimol/B3: 5.19166
Sterimol/B4: 6.48308	Sterimol/L: 18.879

Surface and Volume Properties
Accessible surface: 618.701	Positive charged surface: 376.843	Negative charged surface: 241.858	Volume: 331.875
Hydrophobic surface: 478.636	Hydrophilic surface: 140.065

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.