MMsINC Database Search


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

MMsINC code: MMs00848673

Type: Neutral
Formula: C₁₅H₁₂O₅S

SMILES:

s1cccc1C(OCC(=O)c1cc2OCCOc2cc1)=O

InChI:

InChI=1/C15H12O5S/c16-11(9-20-15(17)14-2-1-7-21-14)10-3-4-12-13(8-10)19-6-5-18-12/h1-4,7-8H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1339 kcal/mol

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -3.92213	SlogP: 2.559	Reactive groups: 0

Topological Properties
Globularity: 0.00800101	Sterimol/B1: 2.90382	Sterimol/B2: 2.91428	Sterimol/B3: 3.76862
Sterimol/B4: 4.35411	Sterimol/L: 18.4179

Surface and Volume Properties
Accessible surface: 527.905	Positive charged surface: 297.241	Negative charged surface: 230.664	Volume: 262.875
Hydrophobic surface: 429.457	Hydrophilic surface: 98.448

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.