MMsINC Database Search


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MMsINC code: MMs01658378

Type: Neutral
Formula: C₂₂H₁₉NO₅S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C22H19NO5S/c1-14(24)15-8-9-19(27-2)17(11-15)13-28-22(26)16-5-3-6-18(12-16)23-21(25)20-7-4-10-29-20/h3-12H,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.387 kcal/mol

Physical Properties
Molecular Weight: 409.462 g/mol	logS: -5.67382	SlogP: 4.835	Reactive groups: 0

Topological Properties
Globularity: 0.00818556	Sterimol/B1: 2.52904	Sterimol/B2: 2.57988	Sterimol/B3: 3.18527
Sterimol/B4: 9.36504	Sterimol/L: 20.5281

Surface and Volume Properties
Accessible surface: 696.947	Positive charged surface: 382.503	Negative charged surface: 314.444	Volume: 374.25
Hydrophobic surface: 569.147	Hydrophilic surface: 127.8

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.