MMsINC Database Search


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MMsINC code: MMs00503904

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(O)=O)c1cc(C)c(OC)cc1

InChI:

InChI=1/C16H17NO5S/c1-11-9-14(7-8-15(11)22-2)23(20,21)17-13-5-3-12(4-6-13)10-16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7765 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.28844	SlogP: 2.43149	Reactive groups: 0

Topological Properties
Globularity: 0.134813	Sterimol/B1: 2.3487	Sterimol/B2: 2.4088	Sterimol/B3: 5.58601
Sterimol/B4: 7.68059	Sterimol/L: 15.7708

Surface and Volume Properties
Accessible surface: 561.853	Positive charged surface: 360.266	Negative charged surface: 201.587	Volume: 298.75
Hydrophobic surface: 378.912	Hydrophilic surface: 182.941

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00503905
CHEMBLOCK-ZINC00269573