MMsINC Database Search


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

MMsINC code: MMs01085535

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1ccc(cc1)C)C

InChI:

InChI=1/C16H24N2O3S/c1-13-8-10-15(11-9-13)18(22(2,20)21)12-16(19)17-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8283 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.41607	SlogP: 2.20992	Reactive groups: 0

Topological Properties
Globularity: 0.0493593	Sterimol/B1: 2.16542	Sterimol/B2: 3.16712	Sterimol/B3: 3.83163
Sterimol/B4: 9.37237	Sterimol/L: 15.1865

Surface and Volume Properties
Accessible surface: 573.734	Positive charged surface: 368.95	Negative charged surface: 204.785	Volume: 310.5
Hydrophobic surface: 483.714	Hydrophilic surface: 90.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.