MMsINC Database Search


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MMsINC code: MMs01686930

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C14H14N2O5S/c1-9-4-3-7-15-13(9)16-22(19,20)12-8-10(14(17)18)5-6-11(12)21-2/h3-8H,1-2H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5273 kcal/mol

Physical Properties
Molecular Weight: 322.341 g/mol	logS: -2.28009	SlogP: 1.89762	Reactive groups: 0

Topological Properties
Globularity: 0.185821	Sterimol/B1: 2.94531	Sterimol/B2: 4.98467	Sterimol/B3: 5.08814
Sterimol/B4: 5.81312	Sterimol/L: 13.2021

Surface and Volume Properties
Accessible surface: 513.207	Positive charged surface: 310.982	Negative charged surface: 202.225	Volume: 272.625
Hydrophobic surface: 340.969	Hydrophilic surface: 172.238

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01686931
ENAMINE-ZINC06623276