MMsINC Database Search


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MMsINC code: MMs02628787

Type: Neutral
Formula: C₁₂H₉N₂S+

SMILES:

s1cc[n+]2c1nccc2-c1ccccc1

InChI:

InChI=1/C12H9N2S/c1-2-4-10(5-3-1)11-6-7-13-12-14(11)8-9-15-12/h1-9H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9573 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -4.08339	SlogP: 2.5488	Reactive groups: 0

Topological Properties
Globularity: 0.0407226	Sterimol/B1: 2.59344	Sterimol/B2: 2.64795	Sterimol/B3: 4.65485
Sterimol/B4: 5.05572	Sterimol/L: 12.0539

Surface and Volume Properties
Accessible surface: 396.685	Positive charged surface: 206.563	Negative charged surface: 186.318	Volume: 200.125
Hydrophobic surface: 366.574	Hydrophilic surface: 30.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.