MMsINC Database Search


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MMsINC code: MMs02645946

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5459 kcal/mol

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

Topological Properties
Globularity: 0.0743457	Sterimol/B1: 3.43914	Sterimol/B2: 4.20015	Sterimol/B3: 4.21701
Sterimol/B4: 4.4787	Sterimol/L: 16.7136

Surface and Volume Properties
Accessible surface: 558.057	Positive charged surface: 398.731	Negative charged surface: 159.326	Volume: 314.625
Hydrophobic surface: 432.862	Hydrophilic surface: 125.195

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.