MMsINC Database Search


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MMsINC code: MMs00048586

Type: Neutral
Formula: C₁₂H₁₁NS

SMILES:

S(c1ccccc1N)c1ccccc1

InChI:

InChI=1/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1848 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -3.95102	SlogP: 3.42	Reactive groups: 0

Topological Properties
Globularity: 0.115788	Sterimol/B1: 3.60611	Sterimol/B2: 3.7251	Sterimol/B3: 4.11816
Sterimol/B4: 4.35745	Sterimol/L: 12.4142

Surface and Volume Properties
Accessible surface: 406.297	Positive charged surface: 230.514	Negative charged surface: 175.783	Volume: 199.375
Hydrophobic surface: 324.558	Hydrophilic surface: 81.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.