MMsINC Database Search


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MMsINC code: MMs00408565

Type: Neutral
Formula: C₁₇H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)NCc2occc2)cc1

InChI:

InChI=1/C17H22N2O5S/c1-3-8-19-25(21,22)15-6-7-16(13(2)10-15)24-12-17(20)18-11-14-5-4-9-23-14/h4-7,9-10,19H,3,8,11-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4409 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -3.65473	SlogP: 2.23792	Reactive groups: 0

Topological Properties
Globularity: 0.0686461	Sterimol/B1: 2.09005	Sterimol/B2: 3.57162	Sterimol/B3: 5.78269
Sterimol/B4: 7.3123	Sterimol/L: 19.9113

Surface and Volume Properties
Accessible surface: 661.946	Positive charged surface: 392.156	Negative charged surface: 269.79	Volume: 334.25
Hydrophobic surface: 482.789	Hydrophilic surface: 179.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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.