MMsINC Database Search


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

MMsINC code: MMs02101380

Type: Neutral
Formula: C₁₈H₁₄O₅S

SMILES:

s1ccc(-c2oc(cc2)COC(=O)c2ccccc2)c1C(OC)=O

InChI:

InChI=1/C18H14O5S/c1-21-18(20)16-14(9-10-24-16)15-8-7-13(23-15)11-22-17(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7204 kcal/mol

Physical Properties
Molecular Weight: 342.371 g/mol	logS: -5.86966	SlogP: 4.4181	Reactive groups: 0

Topological Properties
Globularity: 0.0847214	Sterimol/B1: 1.97486	Sterimol/B2: 2.71063	Sterimol/B3: 5.67327
Sterimol/B4: 8.43296	Sterimol/L: 16.6898

Surface and Volume Properties
Accessible surface: 606.525	Positive charged surface: 337.391	Negative charged surface: 269.134	Volume: 308.25
Hydrophobic surface: 526.254	Hydrophilic surface: 80.271

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.