MMsINC Database Search


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

MMsINC code: MMs00455565

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H26N2O3S/c1-6-18(7-2)16(19)15(12(3)4)17-22(20,21)14-10-8-13(5)9-11-14/h8-12,15,17H,6-7H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3373 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.14853	SlogP: 2.16632	Reactive groups: 0

Topological Properties
Globularity: 0.237095	Sterimol/B1: 2.5707	Sterimol/B2: 4.21868	Sterimol/B3: 5.7575
Sterimol/B4: 7.19598	Sterimol/L: 13.7093

Surface and Volume Properties
Accessible surface: 545.237	Positive charged surface: 337.303	Negative charged surface: 207.934	Volume: 321
Hydrophobic surface: 399.298	Hydrophilic surface: 145.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.