MMsINC Database Search


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

MMsINC code: MMs03940586

Type: Neutral
Formula: C₁₇H₁₂O₄S

SMILES:

s1cccc1\C=C/C(=O)c1c2OC(=O)C=C(c2ccc1O)C

InChI:

InChI=1/C17H12O4S/c1-10-9-15(20)21-17-12(10)5-7-14(19)16(17)13(18)6-4-11-3-2-8-22-11/h2-9,19H,1H3/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.232 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -5.12475	SlogP: 3.6721	Reactive groups: 1

Topological Properties
Globularity: 0.0692612	Sterimol/B1: 3.37308	Sterimol/B2: 3.56439	Sterimol/B3: 3.57091
Sterimol/B4: 6.84955	Sterimol/L: 14.0873

Surface and Volume Properties
Accessible surface: 504.029	Positive charged surface: 263.361	Negative charged surface: 240.668	Volume: 275
Hydrophobic surface: 394.429	Hydrophilic surface: 109.6

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.