MMsINC Database Search


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MMsINC code: MMs01269661

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N(C)C2CCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H20N2O4S/c1-17(12-7-3-2-4-8-12)15(19)11-18-16(20)13-9-5-6-10-14(13)23(18,21)22/h5-6,9-10,12H,2-4,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2756 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.36419	SlogP: 1.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0922797	Sterimol/B1: 2.36769	Sterimol/B2: 2.7896	Sterimol/B3: 5.16771
Sterimol/B4: 5.73834	Sterimol/L: 16.6463

Surface and Volume Properties
Accessible surface: 556.641	Positive charged surface: 342.826	Negative charged surface: 213.815	Volume: 300.75
Hydrophobic surface: 434.68	Hydrophilic surface: 121.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.