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MMsINC code: MMs00624256

Type: Neutral
Formula: C₁₁H₁₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C11H12N2O3S/c1-6-8(10(15)16)4-3-5-9(6)13-11(17)12-7(2)14/h3-5H,1-2H3,(H,15,16)(H2,12,13,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.625 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -3.18769	SlogP: 1.52612	Reactive groups: 0

Topological Properties
Globularity: 0.0311513	Sterimol/B1: 1.969	Sterimol/B2: 2.48988	Sterimol/B3: 3.36916
Sterimol/B4: 6.80485	Sterimol/L: 14.9554

Surface and Volume Properties
Accessible surface: 446.181	Positive charged surface: 258.437	Negative charged surface: 187.744	Volume: 223.625
Hydrophobic surface: 245.246	Hydrophilic surface: 200.935

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

MMs00624257
CHEMBRIDGE-ZINC00464609