MMsINC Database Search


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

MMsINC code: MMs02725074

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1ccc(NC(=O)COc2ccccc2C)cc1

InChI:

InChI=1/C24H26N2O4S/c1-16-13-18(3)24(19(4)14-16)26-31(28,29)21-11-9-20(10-12-21)25-23(27)15-30-22-8-6-5-7-17(22)2/h5-14,26H,15H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.555 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -6.04886	SlogP: 4.73858	Reactive groups: 0

Topological Properties
Globularity: 0.0361624	Sterimol/B1: 3.66909	Sterimol/B2: 3.88709	Sterimol/B3: 4.37635
Sterimol/B4: 7.5343	Sterimol/L: 20.3842

Surface and Volume Properties
Accessible surface: 721.722	Positive charged surface: 431.787	Negative charged surface: 289.935	Volume: 416
Hydrophobic surface: 606.975	Hydrophilic surface: 114.747

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.