MMsINC Database Search


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

MMsINC code: MMs01233063

Type: Neutral
Formula: C₁₇H₁₂O₄S

SMILES:

s1cccc1C(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C17H12O4S/c18-14-9-12-5-2-1-4-11(12)8-13(14)17(20)21-10-15(19)16-6-3-7-22-16/h1-9,18H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2205 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -5.18846	SlogP: 3.6466	Reactive groups: 0

Topological Properties
Globularity: 0.0033361	Sterimol/B1: 2.27781	Sterimol/B2: 2.47137	Sterimol/B3: 2.51147
Sterimol/B4: 7.35557	Sterimol/L: 17.8721

Surface and Volume Properties
Accessible surface: 544.609	Positive charged surface: 260.053	Negative charged surface: 273.485	Volume: 279
Hydrophobic surface: 434.437	Hydrophilic surface: 110.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.