MMsINC Database Search


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

MMsINC code: MMs02946489

Type: Neutral
Formula: C₁₆H₂₁NO₂S₂

SMILES:

S(=O)(=O)(NCCSC(C)(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H21NO2S2/c1-16(2,3)20-11-10-17-21(18,19)15-9-8-13-6-4-5-7-14(13)12-15/h4-9,12,17H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3209 kcal/mol

Physical Properties
Molecular Weight: 323.481 g/mol	logS: -5.07425	SlogP: 3.6498	Reactive groups: 0

Topological Properties
Globularity: 0.0827468	Sterimol/B1: 2.02891	Sterimol/B2: 4.38669	Sterimol/B3: 5.83809
Sterimol/B4: 6.1661	Sterimol/L: 15.9093

Surface and Volume Properties
Accessible surface: 572.552	Positive charged surface: 312.084	Negative charged surface: 250.728	Volume: 307
Hydrophobic surface: 409.72	Hydrophilic surface: 162.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.