MMsINC Database Search


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

MMsINC code: MMs03178928

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC)c1ccc(OCC)cc1

InChI:

InChI=1/C15H22N2O4S/c1-3-21-13-4-6-14(7-5-13)22(19,20)17-10-8-12(9-11-17)15(18)16-2/h4-7,12H,3,8-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6412 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.15746	SlogP: 1.232	Reactive groups: 0

Topological Properties
Globularity: 0.129373	Sterimol/B1: 3.33735	Sterimol/B2: 3.93954	Sterimol/B3: 4.25415
Sterimol/B4: 7.83149	Sterimol/L: 14.9366

Surface and Volume Properties
Accessible surface: 566.097	Positive charged surface: 399.486	Negative charged surface: 166.611	Volume: 302.5
Hydrophobic surface: 434.22	Hydrophilic surface: 131.877

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.