MMsINC Database Search


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MMsINC code: MMs02138104

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1C(CN=C1Nc1cc(ccc1)C)(C)C

InChI:

InChI=1/C12H16N2S/c1-9-5-4-6-10(7-9)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)=45.2825 kcal/mol

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

Topological Properties
Globularity: 0.0686601	Sterimol/B1: 1.969	Sterimol/B2: 3.23243	Sterimol/B3: 3.36827
Sterimol/B4: 6.79993	Sterimol/L: 13.048

Surface and Volume Properties
Accessible surface: 454.84	Positive charged surface: 287.207	Negative charged surface: 167.633	Volume: 226.125
Hydrophobic surface: 351.175	Hydrophilic surface: 103.665

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.