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MMsINC code: MMs02362435

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(C(CC)(C(=O)N)c1ccccc1)C(CC)C(O)=O

InChI:

InChI=1/C14H19NO3S/c1-3-11(12(16)17)19-14(4-2,13(15)18)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H2,15,18)(H,16,17)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7125 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -3.68268	SlogP: 2.6851	Reactive groups: 0

Topological Properties
Globularity: 0.247311	Sterimol/B1: 1.969	Sterimol/B2: 3.71514	Sterimol/B3: 4.69237
Sterimol/B4: 6.89039	Sterimol/L: 12.7753

Surface and Volume Properties
Accessible surface: 471.201	Positive charged surface: 288.5	Negative charged surface: 182.701	Volume: 268.625
Hydrophobic surface: 300.548	Hydrophilic surface: 170.653

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02362436
NCID-ZINC01751948