MMsINC Database Search


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MMsINC code: MMs00006512

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S(c1ccc(N)cc1)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9653 kcal/mol

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

Topological Properties
Globularity: 0.0879454	Sterimol/B1: 2.74028	Sterimol/B2: 3.47504	Sterimol/B3: 3.78771
Sterimol/B4: 5.62044	Sterimol/L: 13.4419

Surface and Volume Properties
Accessible surface: 431.672	Positive charged surface: 256.777	Negative charged surface: 174.895	Volume: 212.375
Hydrophobic surface: 273.27	Hydrophilic surface: 158.402

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.