MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00503627

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S(c1cc(N)cc(N)c1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5582 kcal/mol

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

Topological Properties
Globularity: 0.139798	Sterimol/B1: 2.87147	Sterimol/B2: 4.50802	Sterimol/B3: 4.59249
Sterimol/B4: 5.41928	Sterimol/L: 12.3539

Surface and Volume Properties
Accessible surface: 428.453	Positive charged surface: 254.81	Negative charged surface: 173.642	Volume: 210.75
Hydrophobic surface: 271.332	Hydrophilic surface: 157.121

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.