MMsINC Database Search


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

MMsINC code: MMs02261756

Type: Neutral
Formula: C₁₇H₁₄O₅S

SMILES:

S(=O)(=O)(C1=COc2c(cc(cc2)C)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H14O5S/c1-11-3-8-15-14(9-11)17(18)16(10-22-15)23(19,20)13-6-4-12(21-2)5-7-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.841 kcal/mol

Physical Properties
Molecular Weight: 330.36 g/mol	logS: -5.00667	SlogP: 2.89402	Reactive groups: 1

Topological Properties
Globularity: 0.111394	Sterimol/B1: 2.28606	Sterimol/B2: 3.85467	Sterimol/B3: 4.35684
Sterimol/B4: 7.52975	Sterimol/L: 15.2573

Surface and Volume Properties
Accessible surface: 541.489	Positive charged surface: 296.309	Negative charged surface: 245.179	Volume: 289.75
Hydrophobic surface: 453.988	Hydrophilic surface: 87.501

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.