MMsINC Database Search


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MMsINC code: MMs01324016

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(C(O)=O)c(N)cc1

InChI:

InChI=1/C14H14N2O5S/c1-21-10-4-2-9(3-5-10)16-22(19,20)11-6-7-13(15)12(8-11)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)=63.7817 kcal/mol

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

Topological Properties
Globularity: 0.148875	Sterimol/B1: 3.25125	Sterimol/B2: 4.20899	Sterimol/B3: 4.54063
Sterimol/B4: 6.73188	Sterimol/L: 14.4112

Surface and Volume Properties
Accessible surface: 518.423	Positive charged surface: 320.413	Negative charged surface: 198.01	Volume: 271.5
Hydrophobic surface: 287.776	Hydrophilic surface: 230.647

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

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Ions/Tautomers related molecules

MMs01324017
ENAMINE-ZINC03239681