MMsINC Database Search


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MMsINC code: MMs00048825

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S(c1ccccc1N)c1ccccc1N

InChI:

InChI=1/C12H12N2S/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2306 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -3.6719	SlogP: 3.0022	Reactive groups: 0

Topological Properties
Globularity: 0.18289	Sterimol/B1: 2.75676	Sterimol/B2: 3.59564	Sterimol/B3: 4.46731
Sterimol/B4: 5.71872	Sterimol/L: 12.4141

Surface and Volume Properties
Accessible surface: 411.733	Positive charged surface: 244.385	Negative charged surface: 167.348	Volume: 211.5
Hydrophobic surface: 289.846	Hydrophilic surface: 121.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.