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MMsINC code: MMs01973642

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C17H19NO4S/c1-12-8-9-16(13(2)10-12)23(21,22)18-15(11-17(19)20)14-6-4-3-5-7-14/h3-10,15,18H,11H2,1-2H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5331 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.50291	SlogP: 2.89324	Reactive groups: 0

Topological Properties
Globularity: 0.26371	Sterimol/B1: 3.10471	Sterimol/B2: 4.39163	Sterimol/B3: 5.40528
Sterimol/B4: 6.41407	Sterimol/L: 14.356

Surface and Volume Properties
Accessible surface: 528.269	Positive charged surface: 305.971	Negative charged surface: 222.298	Volume: 307
Hydrophobic surface: 387.424	Hydrophilic surface: 140.845

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01973643
IFLAB-ZINC00096979