MMsINC Database Search


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MMsINC code: MMs01047272

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CCN(c2c1cccc2)C(=O)CCC(=O)NC(CC)C

InChI:

InChI=1/C16H22N2O2S/c1-3-12(2)17-15(19)8-9-16(20)18-10-11-21-14-7-5-4-6-13(14)18/h4-7,12H,3,8-11H2,1-2H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5289 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.44382	SlogP: 2.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0567043	Sterimol/B1: 2.01051	Sterimol/B2: 4.0497	Sterimol/B3: 5.5951
Sterimol/B4: 5.94556	Sterimol/L: 16.9202

Surface and Volume Properties
Accessible surface: 561.493	Positive charged surface: 376.486	Negative charged surface: 185.007	Volume: 299.875
Hydrophobic surface: 427.204	Hydrophilic surface: 134.289

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