MMsINC Database Search


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

MMsINC code: MMs01719062

Type: Neutral
Formula: C₁₃H₉NO₂S

SMILES:

s1cccc1C(OCc1ccccc1C#N)=O

InChI:

InChI=1/C13H9NO2S/c14-8-10-4-1-2-5-11(10)9-16-13(15)12-6-3-7-17-12/h1-7H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1155 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -3.69211	SlogP: 3.24318	Reactive groups: 0

Topological Properties
Globularity: 0.00485742	Sterimol/B1: 2.37324	Sterimol/B2: 2.37685	Sterimol/B3: 2.55687
Sterimol/B4: 7.24384	Sterimol/L: 14.5135

Surface and Volume Properties
Accessible surface: 457.836	Positive charged surface: 200.304	Negative charged surface: 257.532	Volume: 225.5
Hydrophobic surface: 347.4	Hydrophilic surface: 110.436

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.