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MMsINC code: MMs02706034

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)C(C)C

InChI:

InChI=1/C13H16N2O3S/c1-7(2)11(16)15-13(19)14-10-6-9(12(17)18)5-4-8(10)3/h4-7H,1-3H3,(H,17,18)(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9996 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -3.59123	SlogP: 2.16222	Reactive groups: 0

Topological Properties
Globularity: 0.0504513	Sterimol/B1: 1.98435	Sterimol/B2: 3.35055	Sterimol/B3: 3.54219
Sterimol/B4: 8.11981	Sterimol/L: 14.6448

Surface and Volume Properties
Accessible surface: 508.557	Positive charged surface: 303.256	Negative charged surface: 205.301	Volume: 257.625
Hydrophobic surface: 281.139	Hydrophilic surface: 227.418

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02706035
PUBCHEM-ZINC00569653