MMsINC Database Search


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

MMsINC code: MMs01830488

Type: Neutral
Formula: C₁₂H₁₁NO₄S

SMILES:

S1\C(=C/c2cccc(OC)c2OC)\C(=O)NC1=O

InChI:

InChI=1/C12H11NO4S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(14)13-12(15)18-9/h3-6H,1-2H3,(H,13,14,15)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6051 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -3.19142	SlogP: 2.0277	Reactive groups: 0

Topological Properties
Globularity: 0.0360187	Sterimol/B1: 2.77179	Sterimol/B2: 2.9204	Sterimol/B3: 4.37556
Sterimol/B4: 5.62763	Sterimol/L: 14.1874

Surface and Volume Properties
Accessible surface: 455.524	Positive charged surface: 289.236	Negative charged surface: 166.288	Volume: 228
Hydrophobic surface: 277.401	Hydrophilic surface: 178.123

Pharmacophoric Properties
Hydrogen bond donors: 1	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.