MMsINC Database Search


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MMsINC code: MMs02645943

Type: Neutral
Formula: C₁₆H₂₈N₂O₂S

SMILES:

S1CC(N(C(=O)C)C1CC(C)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H28N2O2S/c1-11(2)9-15-18(12(3)19)14(10-21-15)16(20)17-13-7-5-4-6-8-13/h11,13-15H,4-10H2,1-3H3,(H,17,20)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7218 kcal/mol

Physical Properties
Molecular Weight: 312.478 g/mol	logS: -3.88906	SlogP: 2.7714	Reactive groups: 0

Topological Properties
Globularity: 0.13927	Sterimol/B1: 2.2566	Sterimol/B2: 2.91321	Sterimol/B3: 5.39784
Sterimol/B4: 8.65026	Sterimol/L: 15.1075

Surface and Volume Properties
Accessible surface: 570.82	Positive charged surface: 406.567	Negative charged surface: 164.253	Volume: 317.125
Hydrophobic surface: 449.796	Hydrophilic surface: 121.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.