MMsINC Database Search


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

MMsINC code: MMs02518555

Type: Neutral
Formula: C₂₄H₃₀O₃S₂

SMILES:

S(C1(Sc2ccc(cc2)C)CCCCC1(O)CC(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C24H30O3S2/c1-4-27-22(25)17-23(26)15-5-6-16-24(23,28-20-11-7-18(2)8-12-20)29-21-13-9-19(3)10-14-21/h7-14,26H,4-6,15-17H2,1-3H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.782 kcal/mol

Physical Properties
Molecular Weight: 430.633 g/mol	logS: -7.5965	SlogP: 6.14244	Reactive groups: 1

Topological Properties
Globularity: 0.145129	Sterimol/B1: 2.51028	Sterimol/B2: 5.82023	Sterimol/B3: 7.26028
Sterimol/B4: 7.30533	Sterimol/L: 17.4558

Surface and Volume Properties
Accessible surface: 677.058	Positive charged surface: 434.519	Negative charged surface: 242.539	Volume: 415.875
Hydrophobic surface: 578.768	Hydrophilic surface: 98.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.