MMsINC Database Search


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

MMsINC code: MMs01445420

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(cc1C)C

InChI:

InChI=1/C12H19NO2S/c1-5-11(4)13-16(14,15)12-7-6-9(2)8-10(12)3/h6-8,11,13H,5H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5328 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -2.71344	SlogP: 2.38024	Reactive groups: 0

Topological Properties
Globularity: 0.163213	Sterimol/B1: 3.28328	Sterimol/B2: 3.83966	Sterimol/B3: 4.12837
Sterimol/B4: 5.15343	Sterimol/L: 13.755

Surface and Volume Properties
Accessible surface: 452.105	Positive charged surface: 275.997	Negative charged surface: 176.108	Volume: 237.875
Hydrophobic surface: 350.817	Hydrophilic surface: 101.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.