MMsINC Database Search


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MMsINC code: MMs00985184

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCOC

InChI:

InChI=1/C17H22N2O4S/c1-12-5-4-6-14(9-12)17-19-15(13(2)23-17)10-24(21)11-16(20)18-7-8-22-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,18,20)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2766 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.37472	SlogP: 2.23614	Reactive groups: 0

Topological Properties
Globularity: 0.029714	Sterimol/B1: 2.79478	Sterimol/B2: 4.33976	Sterimol/B3: 5.05451
Sterimol/B4: 5.73292	Sterimol/L: 21.3899

Surface and Volume Properties
Accessible surface: 666.585	Positive charged surface: 470.743	Negative charged surface: 195.842	Volume: 330.375
Hydrophobic surface: 556.726	Hydrophilic surface: 109.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.