MMsINC Database Search


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

MMsINC code: MMs02207288

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H19N3O5S/c22-18(19-16-6-2-3-7-17(16)21(23)24)14-8-10-15(11-9-14)27(25,26)20-12-4-1-5-13-20/h2-3,6-11H,1,4-5,12-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7832 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -4.81281	SlogP: 3.0217	Reactive groups: 0

Topological Properties
Globularity: 0.0499225	Sterimol/B1: 2.44248	Sterimol/B2: 2.65734	Sterimol/B3: 5.4932
Sterimol/B4: 6.44057	Sterimol/L: 18.8713

Surface and Volume Properties
Accessible surface: 600.449	Positive charged surface: 325.079	Negative charged surface: 275.371	Volume: 337.5
Hydrophobic surface: 449.569	Hydrophilic surface: 150.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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.