MMsINC Database Search


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

MMsINC code: MMs00282172

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCC(C)C)c1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O4S/c1-5-27-20-9-7-6-8-19(20)23(15-21(24)22-14-16(2)3)28(25,26)18-12-10-17(4)11-13-18/h6-13,16H,5,14-15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.057 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.87713	SlogP: 3.36122	Reactive groups: 0

Topological Properties
Globularity: 0.125772	Sterimol/B1: 2.35757	Sterimol/B2: 2.81913	Sterimol/B3: 6.94924
Sterimol/B4: 8.44358	Sterimol/L: 17.3445

Surface and Volume Properties
Accessible surface: 684.652	Positive charged surface: 440.595	Negative charged surface: 244.056	Volume: 392.125
Hydrophobic surface: 555.528	Hydrophilic surface: 129.124

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.