MMsINC Database Search


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

MMsINC code: MMs03389314

Type: Neutral
Formula: C₁₅H₁₅N₃O₅S

SMILES:

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

InChI:

InChI=1/C15H15N3O5S/c1-11-2-8-14(9-3-11)24(22,23)16-10-15(19)17-12-4-6-13(7-5-12)18(20)21/h2-9,16H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0226 kcal/mol

Physical Properties
Molecular Weight: 349.367 g/mol	logS: -4.48344	SlogP: 1.82022	Reactive groups: 0

Topological Properties
Globularity: 0.0416193	Sterimol/B1: 2.38204	Sterimol/B2: 3.15645	Sterimol/B3: 4.16291
Sterimol/B4: 7.22981	Sterimol/L: 18.7873

Surface and Volume Properties
Accessible surface: 581.287	Positive charged surface: 277.14	Negative charged surface: 304.147	Volume: 296.25
Hydrophobic surface: 369.187	Hydrophilic surface: 212.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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.