MMsINC Database Search


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

MMsINC code: MMs02082361

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)CC(C)C

InChI:

InChI=1/C14H22N2O4S2/c1-12(2)11-21(17,18)15-13-5-7-14(8-6-13)16-9-3-4-10-22(16,19)20/h5-8,12,15H,3-4,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6359 kcal/mol

Physical Properties
Molecular Weight: 346.472 g/mol	logS: -2.41955	SlogP: 2.0143	Reactive groups: 0

Topological Properties
Globularity: 0.0863792	Sterimol/B1: 2.89029	Sterimol/B2: 4.07529	Sterimol/B3: 4.66548
Sterimol/B4: 4.68759	Sterimol/L: 15.5143

Surface and Volume Properties
Accessible surface: 555.492	Positive charged surface: 343.147	Negative charged surface: 212.345	Volume: 303.375
Hydrophobic surface: 386.085	Hydrophilic surface: 169.407

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.