MMsINC Database Search


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

MMsINC code: MMs02686639

Type: Neutral
Formula: C₁₁H₁₁NO₂S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1SC

InChI:

InChI=1/C11H11NO2S3/c1-15-10-6-3-2-5-9(10)12-17(13,14)11-7-4-8-16-11/h2-8,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4901 kcal/mol

Physical Properties
Molecular Weight: 285.412 g/mol	logS: -4.03313	SlogP: 3.2708	Reactive groups: 0

Topological Properties
Globularity: 0.287735	Sterimol/B1: 2.51187	Sterimol/B2: 4.47096	Sterimol/B3: 4.7324
Sterimol/B4: 7.29247	Sterimol/L: 11.3104

Surface and Volume Properties
Accessible surface: 453.207	Positive charged surface: 202.608	Negative charged surface: 250.599	Volume: 237.75
Hydrophobic surface: 344.195	Hydrophilic surface: 109.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.