MMsINC Database Search


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

MMsINC code: MMs01202441

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

S(Oc1cc(ccc1)CN(C(C)C)C(=O)NC(C)C)(=O)(=O)CC

InChI:

InChI=1/C16H26N2O4S/c1-6-23(20,21)22-15-9-7-8-14(10-15)11-18(13(4)5)16(19)17-12(2)3/h7-10,12-13H,6,11H2,1-5H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3024 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -3.17576	SlogP: 3.0099	Reactive groups: 1

Topological Properties
Globularity: 0.0842832	Sterimol/B1: 3.35969	Sterimol/B2: 3.8509	Sterimol/B3: 4.51191
Sterimol/B4: 6.81516	Sterimol/L: 16.6043

Surface and Volume Properties
Accessible surface: 581.262	Positive charged surface: 360.503	Negative charged surface: 220.759	Volume: 324.875
Hydrophobic surface: 387.701	Hydrophilic surface: 193.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.