MMsINC Database Search


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

MMsINC code: MMs01452063

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C16H20N2O4S2/c1-12-3-8-16(13(2)11-12)24(21,22)18-10-9-14-4-6-15(7-5-14)23(17,19)20/h3-8,11,18H,9-10H2,1-2H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4895 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.91323	SlogP: 1.47181	Reactive groups: 0

Topological Properties
Globularity: 0.100822	Sterimol/B1: 2.16165	Sterimol/B2: 3.95747	Sterimol/B3: 4.35029
Sterimol/B4: 8.17671	Sterimol/L: 16.4605

Surface and Volume Properties
Accessible surface: 603.228	Positive charged surface: 320.984	Negative charged surface: 282.245	Volume: 320.75
Hydrophobic surface: 398.244	Hydrophilic surface: 204.984

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01452064
ENAMINE-ZINC03453235