MMsINC Database Search


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MMsINC code: MMs02140237

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S(Cc1ccc(cc1)C)C1=NC(CN1)C

InChI:

InChI=1/C12H16N2S/c1-9-3-5-11(6-4-9)8-15-12-13-7-10(2)14-12/h3-6,10H,7-8H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8083 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.62359	SlogP: 2.84232	Reactive groups: 0

Topological Properties
Globularity: 0.0524504	Sterimol/B1: 3.182	Sterimol/B2: 3.26297	Sterimol/B3: 3.31832
Sterimol/B4: 3.32745	Sterimol/L: 15.1923

Surface and Volume Properties
Accessible surface: 470.518	Positive charged surface: 314.808	Negative charged surface: 155.71	Volume: 226.375
Hydrophobic surface: 358.702	Hydrophilic surface: 111.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.