MMsINC Database Search


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

MMsINC code: MMs01236953

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S(N1CCCc2c1cccc2)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H14N2O2S/c18-17(19)14-9-3-4-10-15(14)20-16-11-5-7-12-6-1-2-8-13(12)16/h1-4,6,8-10H,5,7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.125 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -5.17888	SlogP: 4.05467	Reactive groups: 0

Topological Properties
Globularity: 0.194136	Sterimol/B1: 3.40791	Sterimol/B2: 3.45512	Sterimol/B3: 4.29329
Sterimol/B4: 6.01147	Sterimol/L: 12.2499

Surface and Volume Properties
Accessible surface: 464.802	Positive charged surface: 242.06	Negative charged surface: 222.743	Volume: 261.5
Hydrophobic surface: 394.092	Hydrophilic surface: 70.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.