MMsINC Database Search


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

MMsINC code: MMs00848789

Type: Neutral
Formula: C₁₃H₉NO₃S

SMILES:

s1c-2c(cc1C(O)=O)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C13H9NO3S/c1-14-9-5-3-2-4-7(9)11-8(12(14)15)6-10(18-11)13(16)17/h2-6H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7678 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -3.77463	SlogP: 2.7033	Reactive groups: 0

Topological Properties
Globularity: 0.0063867	Sterimol/B1: 2.18748	Sterimol/B2: 2.37732	Sterimol/B3: 2.51328
Sterimol/B4: 7.56633	Sterimol/L: 13.467

Surface and Volume Properties
Accessible surface: 434.692	Positive charged surface: 225.177	Negative charged surface: 209.515	Volume: 222.75
Hydrophobic surface: 294.643	Hydrophilic surface: 140.049

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

MMs00848790
CHEMDIV-ZINC00269897