MMsINC Database Search


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MMsINC code: MMs00129542

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC1CC1)c1ccc(OC)cc1

InChI:

InChI=1/C16H22N2O4S/c1-22-14-6-8-15(9-7-14)23(20,21)18-10-2-3-12(11-18)16(19)17-13-4-5-13/h6-9,12-13H,2-5,10-11H2,1H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9773 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -2.38263	SlogP: 1.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0581518	Sterimol/B1: 2.30645	Sterimol/B2: 3.53268	Sterimol/B3: 5.76402
Sterimol/B4: 5.90955	Sterimol/L: 18.2729

Surface and Volume Properties
Accessible surface: 587.909	Positive charged surface: 392.208	Negative charged surface: 195.701	Volume: 314
Hydrophobic surface: 444.178	Hydrophilic surface: 143.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.