MMsINC Database Search


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

MMsINC code: MMs00306061

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

s1cccc1C(=O)C1C(N(CCN2CCOCC2)C(=O)C1=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/h1-6,13,16-17H,7-12H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.986 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -2.49884	SlogP: 1.5223	Reactive groups: 0

Topological Properties
Globularity: 0.120372	Sterimol/B1: 2.33238	Sterimol/B2: 3.73949	Sterimol/B3: 5.31902
Sterimol/B4: 8.55382	Sterimol/L: 17.4427

Surface and Volume Properties
Accessible surface: 636.91	Positive charged surface: 410.539	Negative charged surface: 226.371	Volume: 362.5
Hydrophobic surface: 510.102	Hydrophilic surface: 126.808

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

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