MMsINC Database Search


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MMsINC code: MMs01527391

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CC(N=C1Nc1ccccc1C)(C)C

InChI:

InChI=1/C12H16N2S/c1-9-6-4-5-7-10(9)13-11-14-12(2,3)8-15-11/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)=51.9549 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.69331	SlogP: 3.28832	Reactive groups: 0

Topological Properties
Globularity: 0.0761829	Sterimol/B1: 1.969	Sterimol/B2: 3.18486	Sterimol/B3: 3.49563
Sterimol/B4: 6.83661	Sterimol/L: 12.7723

Surface and Volume Properties
Accessible surface: 438.814	Positive charged surface: 280.965	Negative charged surface: 157.849	Volume: 225.25
Hydrophobic surface: 345.216	Hydrophilic surface: 93.598

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.