MMsINC Database Search


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

MMsINC code: MMs01361512

Type: Neutral
Formula: C₁₆H₂₅NO₂S

SMILES:

S(=O)(=O)(NC1CCCCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H25NO2S/c1-13-10-11-16(12-14(13)2)20(18,19)17-15-8-6-4-3-5-7-9-15/h10-12,15,17H,3-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0714 kcal/mol

Physical Properties
Molecular Weight: 295.447 g/mol	logS: -4.67228	SlogP: 3.69464	Reactive groups: 0

Topological Properties
Globularity: 0.145707	Sterimol/B1: 3.00802	Sterimol/B2: 3.55561	Sterimol/B3: 5.01342
Sterimol/B4: 6.30163	Sterimol/L: 13.5895

Surface and Volume Properties
Accessible surface: 498.022	Positive charged surface: 309.378	Negative charged surface: 188.645	Volume: 291.75
Hydrophobic surface: 419.126	Hydrophilic surface: 78.896

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.