MMsINC Database Search


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MMsINC code: MMs02196244

Type: Neutral
Formula: C₉H₈N₂O₂S

SMILES:

s1c2cc(O)ccc2nc1NC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.298 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -2.51923	SlogP: 1.9603	Reactive groups: 0

Topological Properties
Globularity: 0.00883748	Sterimol/B1: 2.37416	Sterimol/B2: 2.37547	Sterimol/B3: 3.71746
Sterimol/B4: 4.44639	Sterimol/L: 13.4782

Surface and Volume Properties
Accessible surface: 393.771	Positive charged surface: 218.733	Negative charged surface: 175.039	Volume: 178.125
Hydrophobic surface: 259.382	Hydrophilic surface: 134.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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.