MMsINC Database Search


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

MMsINC code: MMs02701595

Type: Neutral
Formula: C₁₆H₁₆O₄S₂

SMILES:

S1(=O)(=O)Cc2c(CS(=O)(=O)Cc3c(C1)cccc3)cccc2

InChI:

InChI=1/C16H16O4S2/c17-21(18)9-13-5-1-2-6-14(13)10-22(19,20)12-16-8-4-3-7-15(16)11-21/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.703 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -3.44464	SlogP: 3.2956	Reactive groups: 0

Topological Properties
Globularity: 0.19695	Sterimol/B1: 2.12437	Sterimol/B2: 4.54737	Sterimol/B3: 4.81342
Sterimol/B4: 5.97902	Sterimol/L: 12.6535

Surface and Volume Properties
Accessible surface: 483.045	Positive charged surface: 261.035	Negative charged surface: 222.009	Volume: 286.125
Hydrophobic surface: 392.827	Hydrophilic surface: 90.218

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.