MMsINC Database Search


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MMsINC code: MMs00752189

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1C(CN=C1NCc1ccccc1)(C)C

InChI:

InChI=1/C12H16N2S/c1-12(2)9-14-11(15-12)13-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2752 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.47688	SlogP: 2.924	Reactive groups: 0

Topological Properties
Globularity: 0.0535285	Sterimol/B1: 2.36679	Sterimol/B2: 3.07968	Sterimol/B3: 3.64081
Sterimol/B4: 4.88535	Sterimol/L: 14.6303

Surface and Volume Properties
Accessible surface: 458.904	Positive charged surface: 294.221	Negative charged surface: 164.683	Volume: 225.75
Hydrophobic surface: 348.139	Hydrophilic surface: 110.765

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.