MMsINC Database Search


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

MMsINC code: MMs00102008

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C15H22N2O4S/c1-21-14-6-4-3-5-13(14)11-16-15(18)12-7-9-17(10-8-12)22(2,19)20/h3-6,12H,7-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8821 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -1.77429	SlogP: 1.2494	Reactive groups: 0

Topological Properties
Globularity: 0.0923937	Sterimol/B1: 2.49464	Sterimol/B2: 2.88524	Sterimol/B3: 5.22752
Sterimol/B4: 7.38114	Sterimol/L: 16.7508

Surface and Volume Properties
Accessible surface: 576.422	Positive charged surface: 394.683	Negative charged surface: 181.739	Volume: 301.25
Hydrophobic surface: 473.354	Hydrophilic surface: 103.068

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.