MMsINC Database Search


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

MMsINC code: MMs00894306

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCOC)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O4S/c1-14-3-9-17(10-4-14)25(22,23)20-13-15-5-7-16(8-6-15)18(21)19-11-12-24-2/h3-4,9-10,15-16,20H,5-8,11-13H2,1-2H3,(H,19,21)/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9519 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -2.80072	SlogP: 1.84232	Reactive groups: 0

Topological Properties
Globularity: 0.0669508	Sterimol/B1: 2.55213	Sterimol/B2: 2.59472	Sterimol/B3: 6.04726
Sterimol/B4: 7.55355	Sterimol/L: 18.9746

Surface and Volume Properties
Accessible surface: 670.49	Positive charged surface: 470.186	Negative charged surface: 200.304	Volume: 353
Hydrophobic surface: 550.199	Hydrophilic surface: 120.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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.