MMsINC Database Search


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

MMsINC code: MMs02972361

Type: Neutral
Formula: C₂₄H₃₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C(C)C)C(C)C)c1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C24H34N2O4S/c1-7-30-21-12-14-22(15-13-21)31(28,29)26(20-10-8-19(6)9-11-20)16-23(27)25-24(17(2)3)18(4)5/h8-15,17-18,24H,7,16H2,1-6H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.289 kcal/mol

Physical Properties
Molecular Weight: 446.612 g/mol	logS: -5.60788	SlogP: 4.38582	Reactive groups: 0

Topological Properties
Globularity: 0.110421	Sterimol/B1: 2.74658	Sterimol/B2: 3.51968	Sterimol/B3: 5.79089
Sterimol/B4: 11.2811	Sterimol/L: 18.8234

Surface and Volume Properties
Accessible surface: 745.55	Positive charged surface: 482.74	Negative charged surface: 262.81	Volume: 442.75
Hydrophobic surface: 587.026	Hydrophilic surface: 158.524

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.