MMsINC Database Search


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

MMsINC code: MMs00829181

Type: Neutral
Formula: C₁₁H₁₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(N)cc1

InChI:

InChI=1/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8219 kcal/mol

Physical Properties
Molecular Weight: 249.294 g/mol	logS: -1.82072	SlogP: 1.4646	Reactive groups: 0

Topological Properties
Globularity: 0.133581	Sterimol/B1: 2.17011	Sterimol/B2: 3.48289	Sterimol/B3: 5.17157
Sterimol/B4: 5.94653	Sterimol/L: 12.2623

Surface and Volume Properties
Accessible surface: 432.558	Positive charged surface: 245.569	Negative charged surface: 186.989	Volume: 216.75
Hydrophobic surface: 281.21	Hydrophilic surface: 151.348

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.