MMsINC Database Search


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

MMsINC code: MMs03639333

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)N\C(=N/C1CCCCC1)\c1ccccc1

InChI:

InChI=1/C17H20N2O2S2/c20-23(21,16-12-7-13-22-16)19-17(14-8-3-1-4-9-14)18-15-10-5-2-6-11-15/h1,3-4,7-9,12-13,15H,2,5-6,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7268 kcal/mol

Physical Properties
Molecular Weight: 348.491 g/mol	logS: -5.10888	SlogP: 3.8059	Reactive groups: 0

Topological Properties
Globularity: 0.215209	Sterimol/B1: 2.46824	Sterimol/B2: 2.5991	Sterimol/B3: 5.64443
Sterimol/B4: 8.89836	Sterimol/L: 12.5554

Surface and Volume Properties
Accessible surface: 548.341	Positive charged surface: 305.79	Negative charged surface: 242.551	Volume: 317.5
Hydrophobic surface: 465.443	Hydrophilic surface: 82.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.