MMsINC Database Search


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

MMsINC code: MMs01373531

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(=O)(=O)(NCCCC)\C=C\c1ccccc1

InChI:

InChI=1/C12H17NO2S/c1-2-3-10-13-16(14,15)11-9-12-7-5-4-6-8-12/h4-9,11,13H,2-3,10H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1175 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.48367	SlogP: 2.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0476522	Sterimol/B1: 2.55991	Sterimol/B2: 3.14635	Sterimol/B3: 4.48782
Sterimol/B4: 6.32544	Sterimol/L: 15.583

Surface and Volume Properties
Accessible surface: 496.134	Positive charged surface: 286.656	Negative charged surface: 209.478	Volume: 234.5
Hydrophobic surface: 384.691	Hydrophilic surface: 111.443

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.