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MMsINC code: MMs00520066

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

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

InChI:

InChI=1/C18H21NO5S/c1-12(2)16-11-15(8-9-17(16)24-3)25(22,23)19-14-6-4-13(5-7-14)10-18(20)21/h4-9,11-12,19H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1581 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -4.31888	SlogP: 3.24647	Reactive groups: 0

Topological Properties
Globularity: 0.206183	Sterimol/B1: 2.5327	Sterimol/B2: 3.8692	Sterimol/B3: 5.07576
Sterimol/B4: 8.48012	Sterimol/L: 15.6909

Surface and Volume Properties
Accessible surface: 592.423	Positive charged surface: 391.205	Negative charged surface: 201.218	Volume: 333
Hydrophobic surface: 378.808	Hydrophilic surface: 213.615

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

MMs00520067
CHEMBLOCK-ZINC01424210