MMsINC Database Search


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MMsINC code: MMs00000027

Type: Neutral
Formula: C₈H₈N₂OS

SMILES:

s1c2cc(OC)ccc2nc1N

InChI:

InChI=1/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3491 kcal/mol

Physical Properties
Molecular Weight: 180.231 g/mol	logS: -2.44299	SlogP: 1.8871	Reactive groups: 0

Topological Properties
Globularity: 0.00874303	Sterimol/B1: 2.37392	Sterimol/B2: 2.3752	Sterimol/B3: 3.83213
Sterimol/B4: 4.02958	Sterimol/L: 12.8497

Surface and Volume Properties
Accessible surface: 365.704	Positive charged surface: 233.469	Negative charged surface: 132.235	Volume: 162.5
Hydrophobic surface: 249.129	Hydrophilic surface: 116.575

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.