MMsINC Database Search


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

MMsINC code: MMs02712135

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(C)C

InChI:

InChI=1/C14H21NO3S/c1-11(2)12-6-7-13(18-3)14(10-12)19(16,17)15-8-4-5-9-15/h6-7,10-11H,4-5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0796 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -3.40556	SlogP: 2.6031	Reactive groups: 0

Topological Properties
Globularity: 0.131412	Sterimol/B1: 3.83428	Sterimol/B2: 4.05443	Sterimol/B3: 4.19244
Sterimol/B4: 5.60949	Sterimol/L: 13.9767

Surface and Volume Properties
Accessible surface: 513.144	Positive charged surface: 362.13	Negative charged surface: 151.014	Volume: 274
Hydrophobic surface: 414.708	Hydrophilic surface: 98.436

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.