MMsINC Database Search


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

MMsINC code: MMs01709826

Type: Neutral
Formula: C₂₀H₂₈N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(nc1)N(Cc1cccc(OC)c1OC)C

InChI:

InChI=1/C20H28N4O4S/c1-22-10-12-24(13-11-22)29(25,26)17-8-9-19(21-14-17)23(2)15-16-6-5-7-18(27-3)20(16)28-4/h5-9,14H,10-13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.67 kcal/mol

Physical Properties
Molecular Weight: 420.534 g/mol	logS: -2.19436	SlogP: 1.9377	Reactive groups: 0

Topological Properties
Globularity: 0.116389	Sterimol/B1: 2.24178	Sterimol/B2: 3.05898	Sterimol/B3: 4.7312
Sterimol/B4: 8.60267	Sterimol/L: 15.4742

Surface and Volume Properties
Accessible surface: 669.16	Positive charged surface: 539.93	Negative charged surface: 129.23	Volume: 393.5
Hydrophobic surface: 584.989	Hydrophilic surface: 84.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs01709827
ENAMINE-ZINC06881484