MMsINC Database Search


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

MMsINC code: MMs00659705

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S(CC(=O)Nc1ccccc1)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCOCC1

InChI:

InChI=1/C19H19N3O5S/c23-18(20-15-4-2-1-3-5-15)13-28-17-7-6-14(12-16(17)22(25)26)19(24)21-8-10-27-11-9-21/h1-7,12H,8-11,13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.389 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -5.52456	SlogP: 2.798	Reactive groups: 0

Topological Properties
Globularity: 0.0204225	Sterimol/B1: 3.28188	Sterimol/B2: 3.44521	Sterimol/B3: 3.85203
Sterimol/B4: 7.15997	Sterimol/L: 20.6514

Surface and Volume Properties
Accessible surface: 641.949	Positive charged surface: 378.329	Negative charged surface: 263.619	Volume: 350.875
Hydrophobic surface: 455.607	Hydrophilic surface: 186.342

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.