MMsINC Database Search


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

MMsINC code: MMs02707495

Type: Ionized
Formula: C₁₃H₁₈N₃O₃S+

SMILES:

S=C(N1CC[NH+](CC1)CCO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O3S/c17-10-9-14-5-7-15(8-6-14)13(20)11-1-3-12(4-2-11)16(18)19/h1-4,17H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4224 kcal/mol

Physical Properties
Molecular Weight: 296.371 g/mol	logS: -3.50695	SlogP: -0.5369	Reactive groups: 0

Topological Properties
Globularity: 0.099986	Sterimol/B1: 2.46908	Sterimol/B2: 4.07676	Sterimol/B3: 5.0097
Sterimol/B4: 5.11522	Sterimol/L: 15.7365

Surface and Volume Properties
Accessible surface: 521.643	Positive charged surface: 319.777	Negative charged surface: 201.866	Volume: 273.375
Hydrophobic surface: 316.384	Hydrophilic surface: 205.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02707494
PUBCHEM-ZINC00573481