MMsINC Database Search


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

MMsINC code: MMs00084120

Type: Neutral
Formula: C₁₁H₁₁NO₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C11H11NO2S2/c1-9-4-2-5-10(8-9)12-16(13,14)11-6-3-7-15-11/h2-8,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8345 kcal/mol

Physical Properties
Molecular Weight: 253.346 g/mol	logS: -3.48565	SlogP: 2.85732	Reactive groups: 0

Topological Properties
Globularity: 0.223993	Sterimol/B1: 2.36392	Sterimol/B2: 2.79232	Sterimol/B3: 4.64921
Sterimol/B4: 6.11745	Sterimol/L: 11.4071

Surface and Volume Properties
Accessible surface: 437.095	Positive charged surface: 208.325	Negative charged surface: 228.769	Volume: 218.875
Hydrophobic surface: 355.608	Hydrophilic surface: 81.487

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.