MMsINC Database Search


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

MMsINC code: MMs00061710

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C12H17NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h5-8H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7423 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.52651	SlogP: 2.16962	Reactive groups: 0

Topological Properties
Globularity: 0.0925277	Sterimol/B1: 2.59857	Sterimol/B2: 3.62422	Sterimol/B3: 3.62507
Sterimol/B4: 4.90419	Sterimol/L: 13.9416

Surface and Volume Properties
Accessible surface: 450.97	Positive charged surface: 284.353	Negative charged surface: 166.616	Volume: 229.625
Hydrophobic surface: 396.546	Hydrophilic surface: 54.424

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.