MMsINC Database Search


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

MMsINC code: MMs00267185

Type: Neutral
Formula: C₂₄H₃₀N₂O₂S

SMILES:

S(CC(=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1[nH]c2c(n1)cc(cc2)
C

InChI:

InChI=1/C24H30N2O2S/c1-14-8-9-18-19(10-14)26-22(25-18)29-13-20(27)15-11-16(23(2,3)4)21(28)17(12-15)24(5,6)7/h8-12,28H,13H2,1-7H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.748 kcal/mol

Physical Properties
Molecular Weight: 410.582 g/mol	logS: -9.0512	SlogP: 6.14692	Reactive groups: 0

Topological Properties
Globularity: 0.0315012	Sterimol/B1: 3.60295	Sterimol/B2: 3.6593	Sterimol/B3: 3.79925
Sterimol/B4: 7.18215	Sterimol/L: 19.0371

Surface and Volume Properties
Accessible surface: 715.45	Positive charged surface: 443.3	Negative charged surface: 272.15	Volume: 413.25
Hydrophobic surface: 485.138	Hydrophilic surface: 230.312

Pharmacophoric Properties
Hydrogen bond donors: 3	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.