MMsINC Database Search


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

MMsINC code: MMs01388879

Type: Tautomer
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1nc2c(cccc2)c(c1)C(=O)c1nccn1C

InChI:

InChI=1/C20H20N4O3S/c1-23-7-6-21-20(23)19(26)15-12-17(22-16-5-3-2-4-14(15)16)28-13-18(25)24-8-10-27-11-9-24/h2-7,12H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.836 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -4.067	SlogP: 2.5094	Reactive groups: 0

Topological Properties
Globularity: 0.0151671	Sterimol/B1: 3.04418	Sterimol/B2: 3.08788	Sterimol/B3: 5.06012
Sterimol/B4: 7.79027	Sterimol/L: 18.7261

Surface and Volume Properties
Accessible surface: 648.905	Positive charged surface: 459.682	Negative charged surface: 183.683	Volume: 362.125
Hydrophobic surface: 509.971	Hydrophilic surface: 138.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs01388878
ENAMINE-ZINC03349809