MMsINC Database Search


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

MMsINC code: MMs00083767

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NC(C)c1ccccc1

InChI:

InChI=1/C12H13NO2S2/c1-10(11-6-3-2-4-7-11)13-17(14,15)12-8-5-9-16-12/h2-10,13H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8013 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -3.28298	SlogP: 2.8831	Reactive groups: 0

Topological Properties
Globularity: 0.099602	Sterimol/B1: 2.27244	Sterimol/B2: 2.817	Sterimol/B3: 5.05013
Sterimol/B4: 5.61056	Sterimol/L: 14.1255

Surface and Volume Properties
Accessible surface: 458.725	Positive charged surface: 208.212	Negative charged surface: 250.513	Volume: 237.375
Hydrophobic surface: 365.83	Hydrophilic surface: 92.895

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

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.