MMsINC Database Search


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MMsINC code: MMs00177297

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C)c(OCC(OC)=O)cc1

InChI:

InChI=1/C16H18N2O5S/c1-12-8-14(5-6-15(12)23-11-16(19)22-2)24(20,21)18-10-13-4-3-7-17-9-13/h3-9,18H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5114 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -2.35164	SlogP: 1.68672	Reactive groups: 1

Topological Properties
Globularity: 0.0876709	Sterimol/B1: 2.2991	Sterimol/B2: 2.80218	Sterimol/B3: 6.28838
Sterimol/B4: 6.79233	Sterimol/L: 18.6609

Surface and Volume Properties
Accessible surface: 610.164	Positive charged surface: 403.707	Negative charged surface: 206.457	Volume: 311.875
Hydrophobic surface: 460.919	Hydrophilic surface: 149.245

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