MMsINC Database Search


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

MMsINC code: MMs01693393

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1occc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C19H22N2O6S/c1-26-19(23)16-6-2-3-7-17(16)28(24,25)21-10-8-14(9-11-21)18(22)20-13-15-5-4-12-27-15/h2-7,12,14H,8-11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8101 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -3.68107	SlogP: 2.0497	Reactive groups: 0

Topological Properties
Globularity: 0.0578805	Sterimol/B1: 2.21207	Sterimol/B2: 3.47376	Sterimol/B3: 5.19218
Sterimol/B4: 7.77923	Sterimol/L: 20.13

Surface and Volume Properties
Accessible surface: 664.526	Positive charged surface: 420.386	Negative charged surface: 244.14	Volume: 359.125
Hydrophobic surface: 540.966	Hydrophilic surface: 123.56

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.