MMsINC Database Search


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

MMsINC code: MMs01545833

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccccc1SCc1c(noc1C)C

InChI:

InChI=1/C20H20N2O4S2/c1-13-17(14(2)26-22-13)12-28-18-8-4-3-7-16(18)20(24)25-11-19(23)21-10-15-6-5-9-27-15/h3-9H,10-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8579 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.57618	SlogP: 4.65124	Reactive groups: 0

Topological Properties
Globularity: 0.063388	Sterimol/B1: 2.08046	Sterimol/B2: 3.44438	Sterimol/B3: 7.16554
Sterimol/B4: 8.64689	Sterimol/L: 19.011

Surface and Volume Properties
Accessible surface: 711.352	Positive charged surface: 379.383	Negative charged surface: 331.969	Volume: 377.125
Hydrophobic surface: 580.705	Hydrophilic surface: 130.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.