MMsINC Database Search


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

MMsINC code: MMs00383718

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1cccc1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C13H10O2S/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9,14H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3729 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.40823	SlogP: 3.3498	Reactive groups: 1

Topological Properties
Globularity: 0.00175006	Sterimol/B1: 2.1255	Sterimol/B2: 2.2445	Sterimol/B3: 3.67022
Sterimol/B4: 4.32635	Sterimol/L: 15.2485

Surface and Volume Properties
Accessible surface: 445.816	Positive charged surface: 201.285	Negative charged surface: 244.531	Volume: 215.875
Hydrophobic surface: 356.994	Hydrophilic surface: 88.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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.