MMsINC Database Search


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

MMsINC code: MMs02165196

Type: Neutral
Formula: C₂₂H₁₆O₅S

SMILES:

S(OC1=C(Oc2c(cccc2)C1=O)c1ccccc1)(=O)(=O)Cc1ccccc1

InChI:

InChI=1/C22H16O5S/c23-20-18-13-7-8-14-19(18)26-21(17-11-5-2-6-12-17)22(20)27-28(24,25)15-16-9-3-1-4-10-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.204 kcal/mol

Physical Properties
Molecular Weight: 392.431 g/mol	logS: -6.62589	SlogP: 4.4435	Reactive groups: 1

Topological Properties
Globularity: 0.156432	Sterimol/B1: 3.24002	Sterimol/B2: 4.789	Sterimol/B3: 5.66688
Sterimol/B4: 8.29366	Sterimol/L: 14.9714

Surface and Volume Properties
Accessible surface: 617.092	Positive charged surface: 323.036	Negative charged surface: 294.056	Volume: 350
Hydrophobic surface: 552.041	Hydrophilic surface: 65.051

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.