MMsINC Database Search


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

MMsINC code: MMs02321381

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(CN1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C12H17NO2S/c1-14-11-2-4-12(5-3-11)16-10-13-6-8-15-9-7-13/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4289 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.35153	SlogP: 2.077	Reactive groups: 0

Topological Properties
Globularity: 0.113546	Sterimol/B1: 2.79635	Sterimol/B2: 3.53817	Sterimol/B3: 3.7549
Sterimol/B4: 6.54381	Sterimol/L: 13.0742

Surface and Volume Properties
Accessible surface: 457.563	Positive charged surface: 346.161	Negative charged surface: 111.402	Volume: 234.375
Hydrophobic surface: 394.212	Hydrophilic surface: 63.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.