MMsINC Database Search


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

MMsINC code: MMs01386182

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S₂

SMILES:

s1c2ncnc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2cc1

InChI:

InChI=1/C18H18N4O4S2/c23-16(11-26-17-15-7-10-27-18(15)20-12-19-17)21-13-3-5-14(6-4-13)28(24,25)22-8-1-2-9-22/h3-7,10,12H,1-2,8-9,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7929 kcal/mol

Physical Properties
Molecular Weight: 418.498 g/mol	logS: -5.37668	SlogP: 2.4933	Reactive groups: 0

Topological Properties
Globularity: 0.0472015	Sterimol/B1: 4.19369	Sterimol/B2: 4.54793	Sterimol/B3: 4.62364
Sterimol/B4: 4.91316	Sterimol/L: 20.6531

Surface and Volume Properties
Accessible surface: 668.978	Positive charged surface: 397.556	Negative charged surface: 266.268	Volume: 354.25
Hydrophobic surface: 485.871	Hydrophilic surface: 183.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.