MMsINC Database Search


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

MMsINC code: MMs00477638

Type: Neutral
Formula: C₁₈H₈O₅S

SMILES:

S1C2=C(OC3=C1C(Oc1c3cccc1)=O)c1c(OC2=O)cccc1

InChI:

InChI=1/C18H8O5S/c19-17-15-13(9-5-1-3-7-11(9)21-17)23-14-10-6-2-4-8-12(10)22-18(20)16(14)24-15/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.4 kcal/mol

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -7.09974	SlogP: 3.3254	Reactive groups: 0

Topological Properties
Globularity: 0.0069746	Sterimol/B1: 2.44808	Sterimol/B2: 2.55675	Sterimol/B3: 2.56016
Sterimol/B4: 7.84151	Sterimol/L: 14.3594

Surface and Volume Properties
Accessible surface: 504.209	Positive charged surface: 238.107	Negative charged surface: 266.101	Volume: 274.5
Hydrophobic surface: 350.762	Hydrophilic surface: 153.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.