MMsINC Database Search


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

MMsINC code: MMs00852639

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6767 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.73642	SlogP: 2.49924	Reactive groups: 0

Topological Properties
Globularity: 0.214923	Sterimol/B1: 2.62036	Sterimol/B2: 4.10335	Sterimol/B3: 4.84698
Sterimol/B4: 4.84957	Sterimol/L: 12.4654

Surface and Volume Properties
Accessible surface: 467.835	Positive charged surface: 275.885	Negative charged surface: 191.95	Volume: 240.25
Hydrophobic surface: 370.323	Hydrophilic surface: 97.512

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.