MMsINC Database Search


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MMsINC code: MMs00049913

Type: Neutral
Formula: C₁₂H₈N₂O₄S₂

SMILES:

S(Sc1ncc(cc1)C(O)=O)c1ncc(cc1)C(O)=O

InChI:

InChI=1/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9474 kcal/mol

Physical Properties
Molecular Weight: 308.338 g/mol	logS: -3.37898	SlogP: 2.6724	Reactive groups: 1

Topological Properties
Globularity: 0.0248517	Sterimol/B1: 2.89808	Sterimol/B2: 3.27309	Sterimol/B3: 4.13919
Sterimol/B4: 5.68764	Sterimol/L: 14.508

Surface and Volume Properties
Accessible surface: 488.053	Positive charged surface: 250.232	Negative charged surface: 237.821	Volume: 249.75
Hydrophobic surface: 277.269	Hydrophilic surface: 210.784

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00049914
APOLLO-ZINC01729389