MMsINC Database Search


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MMsINC code: MMs01122162

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(N(C1)C(=O)C(C)C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H22N2O2S/c1-11(2)16(20)18-10-21-9-14(18)15(19)17-12(3)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,19)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9188 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.18192	SlogP: 2.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0713244	Sterimol/B1: 2.58706	Sterimol/B2: 4.37095	Sterimol/B3: 4.47751
Sterimol/B4: 5.54656	Sterimol/L: 16.5488

Surface and Volume Properties
Accessible surface: 562.361	Positive charged surface: 346.643	Negative charged surface: 215.718	Volume: 301
Hydrophobic surface: 414.854	Hydrophilic surface: 147.507

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.