MMsINC Database Search


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MMsINC code: MMs01014722

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8811 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -2.77011	SlogP: 2.2553	Reactive groups: 1

Topological Properties
Globularity: 0.0634678	Sterimol/B1: 2.37585	Sterimol/B2: 3.53998	Sterimol/B3: 4.62462
Sterimol/B4: 6.86671	Sterimol/L: 17.9314

Surface and Volume Properties
Accessible surface: 581.236	Positive charged surface: 379.432	Negative charged surface: 196.707	Volume: 311.375
Hydrophobic surface: 451.3	Hydrophilic surface: 129.936

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