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MMsINC code: MMs03275094

Type: Neutral
Formula: C₁₅H₁₉NO₃S

SMILES:

S(C(C)C)CC(NC(=O)\C=C/c1ccccc1)C(O)=O

InChI:

InChI=1/C15H19NO3S/c1-11(2)20-10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3,(H,16,17)(H,18,19)/b9-8-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5351 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -3.67897	SlogP: 2.4108	Reactive groups: 0

Topological Properties
Globularity: 0.133683	Sterimol/B1: 3.28175	Sterimol/B2: 4.0739	Sterimol/B3: 5.61862
Sterimol/B4: 6.15045	Sterimol/L: 15.7022

Surface and Volume Properties
Accessible surface: 557.001	Positive charged surface: 338.54	Negative charged surface: 218.46	Volume: 285.375
Hydrophobic surface: 390.704	Hydrophilic surface: 166.297

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

MMs03275095
PUBCHEM-ZINC05456961