MMsINC Database Search


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

MMsINC code: MMs02411284

Type: Tautomer
Formula: C₁₁H₈O₂S₂

SMILES:

s1cccc1C(=O)\C=C(\O)/c1sccc1

InChI:

InChI=1/C11H8O2S2/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-7,12H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1787 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -3.25093	SlogP: 3.5914	Reactive groups: 1

Topological Properties
Globularity: 0.0386311	Sterimol/B1: 2.62877	Sterimol/B2: 3.05134	Sterimol/B3: 4.01765
Sterimol/B4: 5.91061	Sterimol/L: 13.1837

Surface and Volume Properties
Accessible surface: 423.537	Positive charged surface: 176.662	Negative charged surface: 246.875	Volume: 203.125
Hydrophobic surface: 361.231	Hydrophilic surface: 62.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02411282
NCID-ZINC04877033