MMsINC Database Search


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MMsINC code: MMs01804055

Type: Neutral
Formula: C₉H₈N₂O₂S

SMILES:

S1\C(=C\c2n(ccc2)C)\C(=O)NC1=O

InChI:

InChI=1/C9H8N2O2S/c1-11-4-2-3-6(11)5-7-8(12)10-9(13)14-7/h2-5H,1H3,(H,10,12,13)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.956 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -1.58081	SlogP: 1.7082	Reactive groups: 0

Topological Properties
Globularity: 0.144932	Sterimol/B1: 2.39939	Sterimol/B2: 2.55017	Sterimol/B3: 3.93706
Sterimol/B4: 5.74408	Sterimol/L: 12.2107

Surface and Volume Properties
Accessible surface: 377.59	Positive charged surface: 199.753	Negative charged surface: 177.838	Volume: 179
Hydrophobic surface: 200.786	Hydrophilic surface: 176.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.