MMsINC Database Search


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

MMsINC code: MMs00116700

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1ccc(cc1)CC

InChI:

InChI=1/C13H14N2O2S/c1-2-11-3-5-13(6-4-11)18(16,17)15-12-7-9-14-10-8-12/h3-10H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4261 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.77772	SlogP: 2.44477	Reactive groups: 0

Topological Properties
Globularity: 0.127486	Sterimol/B1: 3.19261	Sterimol/B2: 3.80672	Sterimol/B3: 4.07964
Sterimol/B4: 5.71964	Sterimol/L: 13.6203

Surface and Volume Properties
Accessible surface: 470.185	Positive charged surface: 300.345	Negative charged surface: 169.84	Volume: 243.25
Hydrophobic surface: 347.054	Hydrophilic surface: 123.131

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.