MMsINC Database Search


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MMsINC code: MMs03395943

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

s1c2cc(OC)ccc2nc1/C(=N/O)/C

InChI:

InChI=1/C10H10N2O2S/c1-6(12-13)10-11-8-4-3-7(14-2)5-9(8)15-10/h3-5,13H,1-2H3/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1609 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.07968	SlogP: 2.5031	Reactive groups: 0

Topological Properties
Globularity: 0.0104584	Sterimol/B1: 2.37537	Sterimol/B2: 2.47654	Sterimol/B3: 2.5121
Sterimol/B4: 5.73794	Sterimol/L: 14.0214

Surface and Volume Properties
Accessible surface: 418.007	Positive charged surface: 268.414	Negative charged surface: 149.593	Volume: 199.75
Hydrophobic surface: 310.582	Hydrophilic surface: 107.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.