MMsINC Database Search


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

MMsINC code: MMs00922135

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C11H12N2O2S2/c1-8-6-9(2)12-10(7-8)13-17(14,15)11-4-3-5-16-11/h3-7H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8418 kcal/mol

Physical Properties
Molecular Weight: 268.361 g/mol	logS: -2.85216	SlogP: 2.56074	Reactive groups: 0

Topological Properties
Globularity: 0.159726	Sterimol/B1: 2.58871	Sterimol/B2: 3.47996	Sterimol/B3: 5.45649
Sterimol/B4: 5.54938	Sterimol/L: 12.5079

Surface and Volume Properties
Accessible surface: 452.402	Positive charged surface: 231.626	Negative charged surface: 220.776	Volume: 233
Hydrophobic surface: 360.081	Hydrophilic surface: 92.321

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.