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MMsINC code: MMs00623758

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)C(C)(C)C

InChI:

InChI=1/C14H18N2O3S/c1-8-9(11(17)18)6-5-7-10(8)15-13(20)16-12(19)14(2,3)4/h5-7H,1-4H3,(H,17,18)(H2,15,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.507 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -3.793	SlogP: 2.55232	Reactive groups: 0

Topological Properties
Globularity: 0.0485944	Sterimol/B1: 1.969	Sterimol/B2: 3.23009	Sterimol/B3: 3.64659
Sterimol/B4: 6.77434	Sterimol/L: 16.1886

Surface and Volume Properties
Accessible surface: 520.534	Positive charged surface: 311.42	Negative charged surface: 209.114	Volume: 275.375
Hydrophobic surface: 299.063	Hydrophilic surface: 221.471

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

MMs00623759
CHEMBRIDGE-ZINC00463276