MMsINC Database Search


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

MMsINC code: MMs02049812

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C(C)C)c1ccc(N2S(=O)(=O)CCCC2)cc1

InChI:

InChI=1/C20H26N2O4S2/c1-17(2)22(16-18-8-4-3-5-9-18)28(25,26)20-12-10-19(11-13-20)21-14-6-7-15-27(21,23)24/h3-5,8-13,17H,6-7,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7956 kcal/mol

Physical Properties
Molecular Weight: 422.57 g/mol	logS: -4.1867	SlogP: 3.4823	Reactive groups: 0

Topological Properties
Globularity: 0.0738391	Sterimol/B1: 2.79031	Sterimol/B2: 4.12267	Sterimol/B3: 4.39504
Sterimol/B4: 6.58471	Sterimol/L: 18.4761

Surface and Volume Properties
Accessible surface: 631.719	Positive charged surface: 367.618	Negative charged surface: 264.101	Volume: 382
Hydrophobic surface: 494.563	Hydrophilic surface: 137.156

Pharmacophoric Properties
Hydrogen bond donors: 0	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.