MMsINC Database Search


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MMsINC code: MMs02131387

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CCN=C1Nc1ccccc1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2224 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -4.06933	SlogP: 3.3247	Reactive groups: 0

Topological Properties
Globularity: 0.110984	Sterimol/B1: 2.48281	Sterimol/B2: 2.57279	Sterimol/B3: 4.65707
Sterimol/B4: 6.83139	Sterimol/L: 11.9205

Surface and Volume Properties
Accessible surface: 440.615	Positive charged surface: 300.323	Negative charged surface: 140.292	Volume: 224
Hydrophobic surface: 332.582	Hydrophilic surface: 108.033

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.