MMsINC Database Search


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MMsINC code: MMs02138100

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1C(CN=C1Nc1ccc(cc1)C)(C)C

InChI:

InChI=1/C12H16N2S/c1-9-4-6-10(7-5-9)14-11-13-8-12(2,3)15-11/h4-7H,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3406 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -4.00676	SlogP: 3.28832	Reactive groups: 0

Topological Properties
Globularity: 0.0586804	Sterimol/B1: 2.67346	Sterimol/B2: 3.06606	Sterimol/B3: 3.69275
Sterimol/B4: 5.20123	Sterimol/L: 13.9235

Surface and Volume Properties
Accessible surface: 459.459	Positive charged surface: 292.287	Negative charged surface: 167.172	Volume: 225
Hydrophobic surface: 356.934	Hydrophilic surface: 102.525

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.