MMsINC Database Search


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

MMsINC code: MMs03382358

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(N(CCNS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O4S2/c23-27(24,19-12-6-2-7-13-19)21-16-17-22(18-10-4-1-5-11-18)28(25,26)20-14-8-3-9-15-20/h1-15,21H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1351 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -4.75462	SlogP: 2.8604	Reactive groups: 0

Topological Properties
Globularity: 0.119908	Sterimol/B1: 2.4915	Sterimol/B2: 4.25413	Sterimol/B3: 4.79656
Sterimol/B4: 9.89983	Sterimol/L: 15.8076

Surface and Volume Properties
Accessible surface: 645.548	Positive charged surface: 307.401	Negative charged surface: 338.147	Volume: 368.75
Hydrophobic surface: 515.604	Hydrophilic surface: 129.944

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.