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MMsINC code: MMs02646991

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(CC(=O)N(CC)c1cc(ccc1)C)c1ccccc1C(O)=O

InChI:

InChI=1/C18H19NO3S/c1-3-19(14-8-6-7-13(2)11-14)17(20)12-23-16-10-5-4-9-15(16)18(21)22/h4-11H,3,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.803 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.06725	SlogP: 3.83842	Reactive groups: 0

Topological Properties
Globularity: 0.0681733	Sterimol/B1: 2.55289	Sterimol/B2: 2.81934	Sterimol/B3: 5.2472
Sterimol/B4: 7.90797	Sterimol/L: 16.363

Surface and Volume Properties
Accessible surface: 589.29	Positive charged surface: 341.673	Negative charged surface: 247.617	Volume: 316.375
Hydrophobic surface: 433.375	Hydrophilic surface: 155.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02646992
PUBCHEM-ZINC00258460