MMsINC Database Search


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MMsINC code: MMs02350068

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

S=C(Nc1ccccc1)N1C(C)(C)C1(C)C

InChI:

InChI=1/C13H18N2S/c1-12(2)13(3,4)15(12)11(16)14-10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.39 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -4.23346	SlogP: 3.2562	Reactive groups: 1

Topological Properties
Globularity: 0.129061	Sterimol/B1: 2.46255	Sterimol/B2: 3.38594	Sterimol/B3: 4.38388
Sterimol/B4: 6.09819	Sterimol/L: 13.2247

Surface and Volume Properties
Accessible surface: 471.575	Positive charged surface: 276.384	Negative charged surface: 195.191	Volume: 247.75
Hydrophobic surface: 414.706	Hydrophilic surface: 56.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.