MMsINC Database Search


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MMsINC code: MMs01684104

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S1CC(N2C1(CCC2=O)C)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H20N2O2S/c1-11-3-5-12(6-4-11)9-17-15(20)13-10-21-16(2)8-7-14(19)18(13)16/h3-6,13H,7-10H2,1-2H3,(H,17,20)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2064 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.82793	SlogP: 2.33162	Reactive groups: 0

Topological Properties
Globularity: 0.0695916	Sterimol/B1: 3.22437	Sterimol/B2: 3.51696	Sterimol/B3: 3.83096
Sterimol/B4: 5.02073	Sterimol/L: 16.8409

Surface and Volume Properties
Accessible surface: 550.727	Positive charged surface: 343.32	Negative charged surface: 207.407	Volume: 293.25
Hydrophobic surface: 426.344	Hydrophilic surface: 124.383

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.