MMsINC Database Search


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

MMsINC code: MMs02247759

Type: Neutral
Formula: C₁₆H₉NO₂S

SMILES:

s1c2c(nc3c(cccc3)c2C(O)=O)c2c1cccc2

InChI:

InChI=1/C16H9NO2S/c18-16(19)13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)20-15(13)14/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4623 kcal/mol

Physical Properties
Molecular Weight: 279.319 g/mol	logS: -5.25873	SlogP: 4.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0109172	Sterimol/B1: 2.77108	Sterimol/B2: 2.96866	Sterimol/B3: 3.90854
Sterimol/B4: 6.35399	Sterimol/L: 14.2806

Surface and Volume Properties
Accessible surface: 473.288	Positive charged surface: 222.961	Negative charged surface: 238.968	Volume: 246.25
Hydrophobic surface: 365.931	Hydrophilic surface: 107.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02247760
NCID-ZINC01593397