MMsINC Database Search


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

MMsINC code: MMs01324014

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(C(O)=O)c(N)cc1

InChI:

InChI=1/C14H14N2O5S/c1-21-13-5-3-2-4-12(13)16-22(19,20)9-6-7-11(15)10(8-9)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.654 kcal/mol

Physical Properties
Molecular Weight: 322.341 g/mol	logS: -2.78738	SlogP: 1.7764	Reactive groups: 0

Topological Properties
Globularity: 0.306639	Sterimol/B1: 2.31777	Sterimol/B2: 3.09843	Sterimol/B3: 6.46153
Sterimol/B4: 6.85428	Sterimol/L: 12.2614

Surface and Volume Properties
Accessible surface: 509.68	Positive charged surface: 314.083	Negative charged surface: 195.597	Volume: 272.125
Hydrophobic surface: 293.248	Hydrophilic surface: 216.432

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

MMs01324015
ENAMINE-ZINC03239680