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MMsINC code: MMs00486378

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(O)=O)c1cc(C)c(OC)cc1C

InChI:

InChI=1/C17H19NO5S/c1-11-9-16(12(2)8-15(11)23-3)24(21,22)18-14-6-4-13(5-7-14)10-17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0088 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.44891	SlogP: 2.73991	Reactive groups: 0

Topological Properties
Globularity: 0.194968	Sterimol/B1: 2.82125	Sterimol/B2: 3.06036	Sterimol/B3: 5.5813
Sterimol/B4: 7.15418	Sterimol/L: 15.6997

Surface and Volume Properties
Accessible surface: 571.27	Positive charged surface: 369.811	Negative charged surface: 201.46	Volume: 314.75
Hydrophobic surface: 400.622	Hydrophilic surface: 170.648

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

MMs00486379
CHEMBLOCK-ZINC00033684