MMsINC Database Search


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

MMsINC code: MMs01666191

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CCC(=O)NCCCOC)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O4S/c1-17-9-11-19(12-10-17)27(24,25)22(18-7-4-3-5-8-18)15-13-20(23)21-14-6-16-26-2/h3-5,7-12H,6,13-16H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9291 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.99512	SlogP: 2.73312	Reactive groups: 0

Topological Properties
Globularity: 0.03416	Sterimol/B1: 2.14009	Sterimol/B2: 2.22538	Sterimol/B3: 5.2066
Sterimol/B4: 10.3917	Sterimol/L: 20.5461

Surface and Volume Properties
Accessible surface: 690.905	Positive charged surface: 443.111	Negative charged surface: 247.794	Volume: 373.5
Hydrophobic surface: 583.286	Hydrophilic surface: 107.619

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.