MMsINC Database Search


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

MMsINC code: MMs02082366

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)C1CCCCC1

InChI:

InChI=1/C16H24N2O4S2/c19-23(20)13-5-4-12-18(23)15-10-8-14(9-11-15)17-24(21,22)16-6-2-1-3-7-16/h8-11,16-17H,1-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9702 kcal/mol

Physical Properties
Molecular Weight: 372.51 g/mol	logS: -3.15994	SlogP: 2.691	Reactive groups: 0

Topological Properties
Globularity: 0.114459	Sterimol/B1: 2.37025	Sterimol/B2: 3.69006	Sterimol/B3: 3.78181
Sterimol/B4: 7.18795	Sterimol/L: 15.0844

Surface and Volume Properties
Accessible surface: 575.54	Positive charged surface: 367.542	Negative charged surface: 207.998	Volume: 324.75
Hydrophobic surface: 444.004	Hydrophilic surface: 131.536

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.