MMsINC Database Search


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

MMsINC code: MMs02110360

Type: Neutral
Formula: C₂₀H₂₀Cl₂O₂S₂

SMILES:

Clc1ccc(cc1)C(=O)CCSCCSCCC(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C20H20Cl2O2S2/c21-17-5-1-15(2-6-17)19(23)9-11-25-13-14-26-12-10-20(24)16-3-7-18(22)8-4-16/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5033 kcal/mol

Physical Properties
Molecular Weight: 427.416 g/mol	logS: -7.00522	SlogP: 6.3056	Reactive groups: 0

Topological Properties
Globularity: 0.00442841	Sterimol/B1: 2.37511	Sterimol/B2: 2.37645	Sterimol/B3: 2.74348
Sterimol/B4: 5.27034	Sterimol/L: 27.2715

Surface and Volume Properties
Accessible surface: 730.906	Positive charged surface: 355.031	Negative charged surface: 375.875	Volume: 385.5
Hydrophobic surface: 608.825	Hydrophilic surface: 122.081

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: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.