MMsINC Database Search


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MMsINC code: MMs02614831

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

S(c1ccc(OCCCC)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C16H20N2OS/c1-4-5-10-19-14-6-8-15(9-7-14)20-16-17-12(2)11-13(3)18-16/h6-9,11H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0132 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -5.4561	SlogP: 4.42354	Reactive groups: 0

Topological Properties
Globularity: 0.0463284	Sterimol/B1: 3.47728	Sterimol/B2: 3.81601	Sterimol/B3: 4.2284
Sterimol/B4: 5.72532	Sterimol/L: 18.4128

Surface and Volume Properties
Accessible surface: 580.013	Positive charged surface: 378.346	Negative charged surface: 201.667	Volume: 293.375
Hydrophobic surface: 492.384	Hydrophilic surface: 87.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.