MMsINC Database Search


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

MMsINC code: MMs02466326

Type: Neutral
Formula: C₁₉H₁₂O₄S₂

SMILES:

S1S\C(\C=C1c1ccc(OC)cc1)=C/1\C(=O)c2c(OC\1=O)cccc2

InChI:

InChI=1/C19H12O4S2/c1-22-12-8-6-11(7-9-12)15-10-16(25-24-15)17-18(20)13-4-2-3-5-14(13)23-19(17)21/h2-10H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.254 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -7.81166	SlogP: 4.4871	Reactive groups: 1

Topological Properties
Globularity: 0.00237559	Sterimol/B1: 2.37906	Sterimol/B2: 2.40036	Sterimol/B3: 2.59907
Sterimol/B4: 7.43369	Sterimol/L: 18.7492

Surface and Volume Properties
Accessible surface: 572.938	Positive charged surface: 293.465	Negative charged surface: 279.473	Volume: 314.25
Hydrophobic surface: 489.923	Hydrophilic surface: 83.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.