MMsINC Database Search


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MMsINC code: MMs02961144

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S

SMILES:

S(=O)(=O)(NCCC(O)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C12H12N2O4S/c15-11(16)6-8-14-19(17,18)10-5-1-3-9-4-2-7-13-12(9)10/h1-5,7,14H,6,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0835 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -1.68916	SlogP: 0.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0958729	Sterimol/B1: 2.23128	Sterimol/B2: 4.30725	Sterimol/B3: 4.89032
Sterimol/B4: 6.53737	Sterimol/L: 12.7847

Surface and Volume Properties
Accessible surface: 453.493	Positive charged surface: 250.747	Negative charged surface: 197.21	Volume: 235
Hydrophobic surface: 276.186	Hydrophilic surface: 177.307

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02961145
PUBCHEM-ZINC02928701