MMsINC Database Search


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

MMsINC code: MMs02748921

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C23H24N2O4S/c26-23(24-17-20-9-5-2-6-10-20)18-29-21-11-13-22(14-12-21)30(27,28)25-16-15-19-7-3-1-4-8-19/h1-14,25H,15-18H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7073 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.04308	SlogP: 3.16917	Reactive groups: 0

Topological Properties
Globularity: 0.0462402	Sterimol/B1: 2.55307	Sterimol/B2: 3.50898	Sterimol/B3: 4.39961
Sterimol/B4: 10.5294	Sterimol/L: 18.8316

Surface and Volume Properties
Accessible surface: 752.356	Positive charged surface: 421.636	Negative charged surface: 330.72	Volume: 400.125
Hydrophobic surface: 606.216	Hydrophilic surface: 146.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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.