MMsINC Database Search


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

MMsINC code: MMs03670073

Type: Neutral
Formula: C₂₅H₃₀O₃S

SMILES:

s1cccc1C(c1cc(O)ccc1O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C25H30O3S/c1-24(2,3)18-12-15(13-19(23(18)28)25(4,5)6)22(21-8-7-11-29-21)17-14-16(26)9-10-20(17)27/h7-14,22,26-28H,1-6H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.848 kcal/mol

Physical Properties
Molecular Weight: 410.578 g/mol	logS: -6.96335	SlogP: 6.6401	Reactive groups: 0

Topological Properties
Globularity: 0.387782	Sterimol/B1: 2.5638	Sterimol/B2: 5.1774	Sterimol/B3: 6.3117
Sterimol/B4: 8.90031	Sterimol/L: 12.8832

Surface and Volume Properties
Accessible surface: 650.655	Positive charged surface: 395.116	Negative charged surface: 255.539	Volume: 409.25
Hydrophobic surface: 461.004	Hydrophilic surface: 189.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.