MMsINC Database Search


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

MMsINC code: MMs00306064

Type: Tautomer
Formula: C₂₀H₂₁N₃O₄S

SMILES:

s1cccc1/C(/O)=C/1\C(N(CCN2CCOCC2)C(=O)C\1=O)c1ccncc1

InChI:

InChI=1/C20H21N3O4S/c24-18(15-2-1-13-28-15)16-17(14-3-5-21-6-4-14)23(20(26)19(16)25)8-7-22-9-11-27-12-10-22/h1-6,13,17,24H,7-12H2/b18-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.045 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -2.6005	SlogP: 1.9925	Reactive groups: 1

Topological Properties
Globularity: 0.0976436	Sterimol/B1: 3.6227	Sterimol/B2: 3.8856	Sterimol/B3: 4.00698
Sterimol/B4: 7.89614	Sterimol/L: 17.4451

Surface and Volume Properties
Accessible surface: 636.358	Positive charged surface: 428.791	Negative charged surface: 207.567	Volume: 364.375
Hydrophobic surface: 521.693	Hydrophilic surface: 114.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00306061
ASINEX-ZINC04125907