MMsINC Database Search


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MMsINC code: MMs01983464

Type: Neutral
Formula: C₁₀H₈N₂O₄S

SMILES:

S1C(Nc2cc(ccc2)C(O)=O)C(=O)NC1=O

InChI:

InChI=1/C10H8N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-2-5(4-6)9(14)15/h1-4,8,11H,(H,14,15)(H,12,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7945 kcal/mol

Physical Properties
Molecular Weight: 252.25 g/mol	logS: -2.78803	SlogP: 1.1058	Reactive groups: 0

Topological Properties
Globularity: 0.100945	Sterimol/B1: 2.4221	Sterimol/B2: 3.54165	Sterimol/B3: 3.77317
Sterimol/B4: 6.27202	Sterimol/L: 12.2876

Surface and Volume Properties
Accessible surface: 420.501	Positive charged surface: 212.163	Negative charged surface: 208.338	Volume: 202.25
Hydrophobic surface: 146.923	Hydrophilic surface: 273.578

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01983465
IFLAB-ZINC01137136