MMsINC Database Search


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MMsINC code: MMs01123826

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S1CCN(C(=O)c2ccccc2OC)C1c1cccnc1

InChI:

InChI=1/C16H16N2O2S/c1-20-14-7-3-2-6-13(14)15(19)18-9-10-21-16(18)12-5-4-8-17-11-12/h2-8,11,16H,9-10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3678 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.00661	SlogP: 3.0735	Reactive groups: 0

Topological Properties
Globularity: 0.191327	Sterimol/B1: 2.32522	Sterimol/B2: 3.16349	Sterimol/B3: 5.09319
Sterimol/B4: 7.87584	Sterimol/L: 13.4547

Surface and Volume Properties
Accessible surface: 519.269	Positive charged surface: 352.314	Negative charged surface: 166.955	Volume: 283.25
Hydrophobic surface: 437.302	Hydrophilic surface: 81.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.