MMsINC Database Search


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MMsINC code: MMs01258257

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)COc2ccccc2C#N)cc1

InChI:

InChI=1/C19H19N3O5S/c20-13-15-3-1-2-4-18(15)27-14-19(23)21-16-5-7-17(8-6-16)28(24,25)22-9-11-26-12-10-22/h1-8H,9-12,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.61 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -3.98766	SlogP: 1.59668	Reactive groups: 0

Topological Properties
Globularity: 0.026939	Sterimol/B1: 2.90396	Sterimol/B2: 4.0661	Sterimol/B3: 4.66846
Sterimol/B4: 5.65998	Sterimol/L: 20.4812

Surface and Volume Properties
Accessible surface: 660.604	Positive charged surface: 406.404	Negative charged surface: 254.2	Volume: 352.875
Hydrophobic surface: 471.232	Hydrophilic surface: 189.372

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.