MMsINC Database Search


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

MMsINC code: MMs02464338

Type: Neutral
Formula: C₁₆H₁₈O₄S₅

SMILES:

S(O)(=O)Cc1ccccc1CSSSCc1ccccc1CS(O)=O

InChI:

InChI=1/C16H18O4S5/c17-24(18)11-15-7-3-1-5-13(15)9-21-23-22-10-14-6-2-4-8-16(14)12-25(19)20/h1-8H,9-12H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.999 kcal/mol

Physical Properties
Molecular Weight: 434.646 g/mol	logS: -6.613	SlogP: 4.794	Reactive groups: 1

Topological Properties
Globularity: 0.106462	Sterimol/B1: 2.23016	Sterimol/B2: 2.41473	Sterimol/B3: 6.0091
Sterimol/B4: 6.9547	Sterimol/L: 16.81

Surface and Volume Properties
Accessible surface: 645.555	Positive charged surface: 367.334	Negative charged surface: 262.657	Volume: 359.125
Hydrophobic surface: 391.312	Hydrophilic surface: 254.243

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02464339
NCID-ZINC05462949