MMsINC Database Search


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MMsINC code: MMs01610992

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C16H18N2O2S/c1-20-14-5-2-4-13(12-14)17-7-9-18(10-8-17)16(19)15-6-3-11-21-15/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.862 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.15266	SlogP: 2.7191	Reactive groups: 0

Topological Properties
Globularity: 0.0504144	Sterimol/B1: 2.83127	Sterimol/B2: 3.12328	Sterimol/B3: 3.5906
Sterimol/B4: 6.41653	Sterimol/L: 16.2551

Surface and Volume Properties
Accessible surface: 529.331	Positive charged surface: 342.658	Negative charged surface: 186.673	Volume: 284.375
Hydrophobic surface: 473.498	Hydrophilic surface: 55.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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.