MMsINC Database Search


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MMsINC code: MMs00228814

Type: Neutral
Formula: C₉H₆N₂O₂S

SMILES:

S1\C(=C\c2cccnc2)\C(=O)NC1=O

InChI:

InChI=1/C9H6N2O2S/c12-8-7(14-9(13)11-8)4-6-2-1-3-10-5-6/h1-5H,(H,11,12,13)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3935 kcal/mol

Physical Properties
Molecular Weight: 206.225 g/mol	logS: -1.83252	SlogP: 1.4055	Reactive groups: 0

Topological Properties
Globularity: 0.0449006	Sterimol/B1: 2.32871	Sterimol/B2: 2.50349	Sterimol/B3: 2.95709
Sterimol/B4: 5.19982	Sterimol/L: 12.6463

Surface and Volume Properties
Accessible surface: 374.935	Positive charged surface: 212.101	Negative charged surface: 162.834	Volume: 172.25
Hydrophobic surface: 193.062	Hydrophilic surface: 181.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.