MMsINC Database Search


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

MMsINC code: MMs02210812

Type: Neutral
Formula: C₁₉H₂₃N₃O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1ccc(OCC)cc1[N+](=O)[O-]

InChI:

InChI=1/C19H23N3O6S/c1-4-21(5-2)29(26,27)16-10-7-14(8-11-16)19(23)20-17-12-9-15(28-6-3)13-18(17)22(24)25/h7-13H,4-6H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6042 kcal/mol

Physical Properties
Molecular Weight: 421.474 g/mol	logS: -5.09067	SlogP: 3.2763	Reactive groups: 0

Topological Properties
Globularity: 0.031875	Sterimol/B1: 2.62945	Sterimol/B2: 3.61322	Sterimol/B3: 5.10307
Sterimol/B4: 6.21791	Sterimol/L: 20.9384

Surface and Volume Properties
Accessible surface: 666.668	Positive charged surface: 379.095	Negative charged surface: 287.574	Volume: 375.75
Hydrophobic surface: 443.932	Hydrophilic surface: 222.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.