MMsINC Database Search


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

MMsINC code: MMs01526800

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H13NO5S/c16-13-7-6-11(8-12(13)14(17)18)21(19,20)15-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7116 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -2.59821	SlogP: 1.8353	Reactive groups: 0

Topological Properties
Globularity: 0.131006	Sterimol/B1: 3.35296	Sterimol/B2: 4.69543	Sterimol/B3: 4.91952
Sterimol/B4: 5.56438	Sterimol/L: 15.0601

Surface and Volume Properties
Accessible surface: 521.389	Positive charged surface: 273.942	Negative charged surface: 247.447	Volume: 264.25
Hydrophobic surface: 304.388	Hydrophilic surface: 217.001

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01526801
ENAMINE-ZINC03884745