MMsINC Database Search


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MMsINC code: MMs00048094

Type: Neutral
Formula: C₆H₆N₂OS

SMILES:

S=C(N)c1ccc[n+]([O-])c1

InChI:

InChI=1/C6H6N2OS/c7-6(10)5-2-1-3-8(9)4-5/h1-4H,(H2,7,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1575 kcal/mol

Physical Properties
Molecular Weight: 154.193 g/mol	logS: -1.76554	SlogP: -0.0458	Reactive groups: 0

Topological Properties
Globularity: 0.0298206	Sterimol/B1: 2.10722	Sterimol/B2: 3.08162	Sterimol/B3: 3.40908
Sterimol/B4: 5.42575	Sterimol/L: 9.79486

Surface and Volume Properties
Accessible surface: 321.008	Positive charged surface: 125.868	Negative charged surface: 195.14	Volume: 135.625
Hydrophobic surface: 147.077	Hydrophilic surface: 173.931

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.