MMsINC Database Search


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

MMsINC code: MMs02782346

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCCCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H23N3O5S/c24-20(21-14-8-1-2-9-15-21)16-22(17-10-4-3-5-11-17)29(27,28)19-13-7-6-12-18(19)23(25)26/h3-7,10-13H,1-2,8-9,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.356 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -4.93503	SlogP: 3.1927	Reactive groups: 0

Topological Properties
Globularity: 0.224235	Sterimol/B1: 2.45256	Sterimol/B2: 3.96396	Sterimol/B3: 5.11379
Sterimol/B4: 9.47398	Sterimol/L: 13.9669

Surface and Volume Properties
Accessible surface: 614.029	Positive charged surface: 355.936	Negative charged surface: 258.093	Volume: 369.875
Hydrophobic surface: 493.684	Hydrophilic surface: 120.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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.