MMsINC Database Search


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

MMsINC code: MMs00332152

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccc(OC)cc2OC)CC1)Cc1ccccc1

InChI:

InChI=1/C21H26N2O5S/c1-27-18-8-9-19(20(14-18)28-2)21(24)22-17-10-12-23(13-11-17)29(25,26)15-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0179 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -3.83609	SlogP: 2.6944	Reactive groups: 0

Topological Properties
Globularity: 0.0579994	Sterimol/B1: 1.96911	Sterimol/B2: 4.3244	Sterimol/B3: 4.34231
Sterimol/B4: 8.70179	Sterimol/L: 20.2199

Surface and Volume Properties
Accessible surface: 696.379	Positive charged surface: 483.421	Negative charged surface: 212.959	Volume: 388.875
Hydrophobic surface: 601.484	Hydrophilic surface: 94.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.