MMsINC Database Search


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

MMsINC code: MMs01000791

Type: Neutral
Formula: C₂₄H₃₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1c2c(nccc2)c(cc1
)C

InChI:

InChI=1/C24H30N2O3S/c1-15-10-11-20(17-9-8-12-25-21(15)17)30(28,29)26-16-13-18(23(2,3)4)22(27)19(14-16)24(5,6)7/h8-14,26-27H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.728 kcal/mol

Physical Properties
Molecular Weight: 426.581 g/mol	logS: -6.84604	SlogP: 5.64462	Reactive groups: 0

Topological Properties
Globularity: 0.273314	Sterimol/B1: 2.25993	Sterimol/B2: 4.36934	Sterimol/B3: 7.46076
Sterimol/B4: 8.14828	Sterimol/L: 13.9994

Surface and Volume Properties
Accessible surface: 643.861	Positive charged surface: 407.7	Negative charged surface: 233.565	Volume: 413.375
Hydrophobic surface: 452.482	Hydrophilic surface: 191.379

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.