MMsINC Database Search


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MMsINC code: MMs00127780

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCC1OCCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H22N2O5S/c1-17(11-15(18)16-10-13-4-3-9-22-13)23(19,20)14-7-5-12(21-2)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7992 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.21641	SlogP: 0.6109	Reactive groups: 0

Topological Properties
Globularity: 0.0339211	Sterimol/B1: 2.17909	Sterimol/B2: 2.5853	Sterimol/B3: 4.42814
Sterimol/B4: 7.30052	Sterimol/L: 19.4

Surface and Volume Properties
Accessible surface: 602.184	Positive charged surface: 438.931	Negative charged surface: 163.253	Volume: 311.5
Hydrophobic surface: 488.677	Hydrophilic surface: 113.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.