MMsINC Database Search


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

MMsINC code: MMs02252413

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NCCCCC)c1ccc(cc1)C

InChI:

InChI=1/C12H19NO2S/c1-3-4-5-10-13-16(14,15)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.27887 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.2562	SlogP: 2.46352	Reactive groups: 0

Topological Properties
Globularity: 0.0718772	Sterimol/B1: 2.81033	Sterimol/B2: 3.24531	Sterimol/B3: 3.91826
Sterimol/B4: 6.97581	Sterimol/L: 15.4301

Surface and Volume Properties
Accessible surface: 493.854	Positive charged surface: 311.33	Negative charged surface: 182.524	Volume: 239.875
Hydrophobic surface: 387.496	Hydrophilic surface: 106.358

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.