MMsINC Database Search


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

MMsINC code: MMs01611506

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S₂

SMILES:

S1CCC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2)c2c1cccc2

InChI:

InChI=1/C20H22N2O4S2/c23-20(21-18-8-13-27-19-7-2-1-6-17(18)19)15-4-3-5-16(14-15)28(24,25)22-9-11-26-12-10-22/h1-7,14,18H,8-13H2,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3081 kcal/mol

Physical Properties
Molecular Weight: 418.538 g/mol	logS: -4.87596	SlogP: 2.7699	Reactive groups: 0

Topological Properties
Globularity: 0.063188	Sterimol/B1: 3.03314	Sterimol/B2: 3.06552	Sterimol/B3: 4.88155
Sterimol/B4: 7.77357	Sterimol/L: 17.5148

Surface and Volume Properties
Accessible surface: 646.89	Positive charged surface: 395.419	Negative charged surface: 251.471	Volume: 370.625
Hydrophobic surface: 512.463	Hydrophilic surface: 134.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.