MMsINC Database Search


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MMsINC code: MMs02170295

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S(\C(=N\C)\Nc1ccc(cc1C)C)C

InChI:

InChI=1/C11H16N2S/c1-8-5-6-10(9(2)7-8)13-11(12-3)14-4/h5-7H,1-4H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6312 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -3.36397	SlogP: 3.06414	Reactive groups: 0

Topological Properties
Globularity: 0.0670162	Sterimol/B1: 2.8888	Sterimol/B2: 3.29716	Sterimol/B3: 4.49486
Sterimol/B4: 5.36728	Sterimol/L: 12.6711

Surface and Volume Properties
Accessible surface: 440.762	Positive charged surface: 289.194	Negative charged surface: 151.568	Volume: 219.25
Hydrophobic surface: 395.386	Hydrophilic surface: 45.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.