MMsINC Database Search


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

MMsINC code: MMs01280689

Type: Neutral
Formula: C₂₀H₁₉N₃O₅S

SMILES:

s1cc(nc1NC(=O)COC(=O)c1cccnc1OCC)-c1ccc(OC)cc1

InChI:

InChI=1/C20H19N3O5S/c1-3-27-18-15(5-4-10-21-18)19(25)28-11-17(24)23-20-22-16(12-29-20)13-6-8-14(26-2)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7963 kcal/mol

Physical Properties
Molecular Weight: 413.454 g/mol	logS: -5.11068	SlogP: 3.4079	Reactive groups: 0

Topological Properties
Globularity: 0.003088	Sterimol/B1: 1.969	Sterimol/B2: 2.37595	Sterimol/B3: 2.3763
Sterimol/B4: 8.5979	Sterimol/L: 23.5807

Surface and Volume Properties
Accessible surface: 715.889	Positive charged surface: 478.279	Negative charged surface: 237.61	Volume: 372.5
Hydrophobic surface: 563.894	Hydrophilic surface: 151.995

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.