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MMsINC code: MMs03476479

Type: Neutral
Formula: C₁₅H₁₉NO₄S

SMILES:

S(CCC(NC(=O)\C=C/c1ccc(OC)cc1)C(O)=O)C

InChI:

InChI=1/C15H19NO4S/c1-20-12-6-3-11(4-7-12)5-8-14(17)16-13(15(18)19)9-10-21-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-5-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2021 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -3.2767	SlogP: 2.0309	Reactive groups: 0

Topological Properties
Globularity: 0.199845	Sterimol/B1: 2.26257	Sterimol/B2: 3.86169	Sterimol/B3: 5.89767
Sterimol/B4: 7.64269	Sterimol/L: 14.549

Surface and Volume Properties
Accessible surface: 574.405	Positive charged surface: 363.891	Negative charged surface: 210.514	Volume: 293.75
Hydrophobic surface: 418.78	Hydrophilic surface: 155.625

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

MMs03476480
PUBCHEM-ZINC05981913