MMsINC Database Search


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

MMsINC code: MMs02330685

Type: Neutral
Formula: C₁₂H₉NO₂S

SMILES:

s1c2c(cccc2)c(CC#N)c1C(OC)=O

InChI:

InChI=1/C12H9NO2S/c1-15-12(14)11-9(6-7-13)8-4-2-3-5-10(8)16-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4593 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -3.83236	SlogP: 2.75395	Reactive groups: 0

Topological Properties
Globularity: 0.0377882	Sterimol/B1: 2.45164	Sterimol/B2: 3.48166	Sterimol/B3: 3.87675
Sterimol/B4: 6.0463	Sterimol/L: 12.9955

Surface and Volume Properties
Accessible surface: 428.79	Positive charged surface: 238.491	Negative charged surface: 185.446	Volume: 210.125
Hydrophobic surface: 320.518	Hydrophilic surface: 108.272

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.