MMsINC Database Search


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

MMsINC code: MMs00444557

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O5S2/c1-23-14-4-2-13(3-5-14)11-18-17(20)16-10-15(12-25-16)26(21,22)19-6-8-24-9-7-19/h2-5,10,12H,6-9,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8938 kcal/mol

Physical Properties
Molecular Weight: 396.488 g/mol	logS: -3.361	SlogP: 1.974	Reactive groups: 0

Topological Properties
Globularity: 0.046814	Sterimol/B1: 2.79095	Sterimol/B2: 4.1757	Sterimol/B3: 4.26314
Sterimol/B4: 5.52115	Sterimol/L: 20.0416

Surface and Volume Properties
Accessible surface: 645.581	Positive charged surface: 409.213	Negative charged surface: 236.369	Volume: 345.375
Hydrophobic surface: 516.733	Hydrophilic surface: 128.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.