MMsINC Database Search


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

MMsINC code: MMs00084822

Type: Neutral
Formula: C₁₅H₁₅NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C15H15NO2S/c17-19(18,15-8-2-1-3-9-15)16-11-10-13-6-4-5-7-14(13)12-16/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1137 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.25021	SlogP: 2.69997	Reactive groups: 0

Topological Properties
Globularity: 0.0567937	Sterimol/B1: 2.20346	Sterimol/B2: 3.75254	Sterimol/B3: 4.58629
Sterimol/B4: 4.8445	Sterimol/L: 14.9843

Surface and Volume Properties
Accessible surface: 478.765	Positive charged surface: 260.161	Negative charged surface: 218.604	Volume: 255.5
Hydrophobic surface: 423.015	Hydrophilic surface: 55.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.