MMsINC Database Search


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

MMsINC code: MMs00262434

Type: Neutral
Formula: C₁₇H₁₇N₃O₅S

SMILES:

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

InChI:

InChI=1/C17H17N3O5S/c1-2-12-18-17(21)13-19(14-8-4-3-5-9-14)26(24,25)16-11-7-6-10-15(16)20(22)23/h2-11H,1,12-13H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.563 kcal/mol

Physical Properties
Molecular Weight: 375.405 g/mol	logS: -4.58133	SlogP: 2.0923	Reactive groups: 0

Topological Properties
Globularity: 0.231474	Sterimol/B1: 3.97499	Sterimol/B2: 4.04586	Sterimol/B3: 4.93296
Sterimol/B4: 8.22392	Sterimol/L: 14.5059

Surface and Volume Properties
Accessible surface: 579.282	Positive charged surface: 295.601	Negative charged surface: 283.682	Volume: 324.625
Hydrophobic surface: 382.166	Hydrophilic surface: 197.116

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.