MMsINC Database Search


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

MMsINC code: MMs02501033

Type: Neutral
Formula: C₂₆H₃₆Cl₂O₂S₂

SMILES:

Clc1ccc(OCCSCCCCCCCCCCSCCOc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C26H36Cl2O2S2/c27-23-9-13-25(14-10-23)29-17-21-31-19-7-5-3-1-2-4-6-8-20-32-22-18-30-26-15-11-24(28)12-16-26/h9-16H,1-8,17-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7425 kcal/mol

Physical Properties
Molecular Weight: 515.61 g/mol	logS: -9.60028	SlogP: 9.0384	Reactive groups: 0

Topological Properties
Globularity: 0.0037649	Sterimol/B1: 2.37518	Sterimol/B2: 2.37694	Sterimol/B3: 2.72826
Sterimol/B4: 5.28548	Sterimol/L: 36.7575

Surface and Volume Properties
Accessible surface: 957.228	Positive charged surface: 582.58	Negative charged surface: 374.649	Volume: 511.125
Hydrophobic surface: 882.232	Hydrophilic surface: 74.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.