MMsINC Database Search


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

MMsINC code: MMs01764802

Type: Neutral
Formula: C₁₁H₉NO₄S

SMILES:

S1\C(=C/c2cc(O)c(OC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C11H9NO4S/c1-16-8-3-2-6(4-7(8)13)5-9-10(14)12-11(15)17-9/h2-5,13H,1H3,(H,12,14,15)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6215 kcal/mol

Physical Properties
Molecular Weight: 251.262 g/mol	logS: -2.77909	SlogP: 1.7247	Reactive groups: 0

Topological Properties
Globularity: 0.0206467	Sterimol/B1: 2.51371	Sterimol/B2: 2.79632	Sterimol/B3: 4.11816
Sterimol/B4: 4.31332	Sterimol/L: 14.2618

Surface and Volume Properties
Accessible surface: 435.057	Positive charged surface: 250.378	Negative charged surface: 184.68	Volume: 209
Hydrophobic surface: 211.019	Hydrophilic surface: 224.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.