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MMsINC code: MMs03028071

Type: Neutral
Formula: C₁₁H₁₂N₂O₄S

SMILES:

s1cccc1C1(NC(=O)N(CCC(O)=O)C1=O)C

InChI:

InChI=1/C11H12N2O4S/c1-11(7-3-2-6-18-7)9(16)13(10(17)12-11)5-4-8(14)15/h2-3,6H,4-5H2,1H3,(H,12,17)(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.92501 kcal/mol

Physical Properties
Molecular Weight: 268.293 g/mol	logS: -1.81403	SlogP: 1.3013	Reactive groups: 0

Topological Properties
Globularity: 0.130438	Sterimol/B1: 2.39105	Sterimol/B2: 2.86036	Sterimol/B3: 4.87539
Sterimol/B4: 6.99097	Sterimol/L: 13.0975

Surface and Volume Properties
Accessible surface: 456.59	Positive charged surface: 240.859	Negative charged surface: 215.731	Volume: 227.625
Hydrophobic surface: 257.157	Hydrophilic surface: 199.433

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

MMs03028072
PUBCHEM-ZINC03632217