MMsINC Database Search


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

MMsINC code: MMs01985612

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)NC(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H26N2O3S/c1-11(2)14(15(19)17-16(4,5)6)18-22(20,21)13-9-7-12(3)8-10-13/h7-11,14,18H,1-6H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5172 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.58173	SlogP: 2.21262	Reactive groups: 0

Topological Properties
Globularity: 0.137681	Sterimol/B1: 2.61689	Sterimol/B2: 2.88686	Sterimol/B3: 6.18568
Sterimol/B4: 6.73553	Sterimol/L: 15.2891

Surface and Volume Properties
Accessible surface: 568	Positive charged surface: 344.58	Negative charged surface: 223.42	Volume: 321.125
Hydrophobic surface: 397.877	Hydrophilic surface: 170.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.