MMsINC Database Search


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MMsINC code: MMs02479982

Type: Neutral
Formula: C₆H₇N₃OS

SMILES:

S(C(N)=N)c1[n+]([O-])cccc1

InChI:

InChI=1/C6H7N3OS/c7-6(8)11-5-3-1-2-4-9(5)10/h1-4H,(H3,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6008 kcal/mol

Physical Properties
Molecular Weight: 169.208 g/mol	logS: -2.32797	SlogP: 0.30557	Reactive groups: 0

Topological Properties
Globularity: 0.0562796	Sterimol/B1: 1.78879	Sterimol/B2: 3.14764	Sterimol/B3: 4.22452
Sterimol/B4: 4.62657	Sterimol/L: 10.8369

Surface and Volume Properties
Accessible surface: 329.579	Positive charged surface: 161.968	Negative charged surface: 167.611	Volume: 147.375
Hydrophobic surface: 158.578	Hydrophilic surface: 171.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.