MMsINC Database Search


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

MMsINC code: MMs01206384

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1)CC

InChI:

InChI=1/C20H22N4O2S/c1-2-27(25,26)24-14-12-23(13-15-24)20-17-10-6-7-11-18(17)21-19(22-20)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.341 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.41884	SlogP: 2.7685	Reactive groups: 0

Topological Properties
Globularity: 0.060957	Sterimol/B1: 3.57436	Sterimol/B2: 3.5912	Sterimol/B3: 5.15582
Sterimol/B4: 8.95922	Sterimol/L: 14.7408

Surface and Volume Properties
Accessible surface: 627.782	Positive charged surface: 376.515	Negative charged surface: 242.696	Volume: 358.25
Hydrophobic surface: 514.026	Hydrophilic surface: 113.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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.