MMsINC Database Search


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MMsINC code: MMs01212531

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S1CC(=O)N(CC(=O)N2CCOCC2)C1c1ccccc1C

InChI:

InChI=1/C16H20N2O3S/c1-12-4-2-3-5-13(12)16-18(15(20)11-22-16)10-14(19)17-6-8-21-9-7-17/h2-5,16H,6-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2928 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.27845	SlogP: 1.52332	Reactive groups: 0

Topological Properties
Globularity: 0.305632	Sterimol/B1: 1.98241	Sterimol/B2: 4.40997	Sterimol/B3: 6.6736
Sterimol/B4: 6.8164	Sterimol/L: 12.1345

Surface and Volume Properties
Accessible surface: 525.244	Positive charged surface: 364.543	Negative charged surface: 160.701	Volume: 299.625
Hydrophobic surface: 422.234	Hydrophilic surface: 103.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.