MMsINC Database Search


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

MMsINC code: MMs01673928

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

s1c2c(nc1CNC(=O)COC(=O)CCc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H20N2O4S/c1-25-15-9-6-14(7-10-15)8-11-20(24)26-13-18(23)21-12-19-22-16-4-2-3-5-17(16)27-19/h2-7,9-10H,8,11-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5713 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.21778	SlogP: 3.36347	Reactive groups: 1

Topological Properties
Globularity: 0.0210876	Sterimol/B1: 3.1572	Sterimol/B2: 3.32629	Sterimol/B3: 3.99558
Sterimol/B4: 4.97675	Sterimol/L: 24.7259

Surface and Volume Properties
Accessible surface: 701.32	Positive charged surface: 436.269	Negative charged surface: 265.051	Volume: 356.5
Hydrophobic surface: 570.264	Hydrophilic surface: 131.056

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.