MMsINC Database Search


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MMsINC code: MMs02521260

Type: Neutral
Formula: C₉H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)=O)N(C)C

InChI:

InChI=1/C9H12N2O4S/c1-11(2)16(14,15)10-8-5-3-7(4-6-8)9(12)13/h3-6,10H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.27168 kcal/mol

Physical Properties
Molecular Weight: 244.271 g/mol	logS: -0.96513	SlogP: 0.6031	Reactive groups: 0

Topological Properties
Globularity: 0.17354	Sterimol/B1: 2.1728	Sterimol/B2: 2.90074	Sterimol/B3: 4.56755
Sterimol/B4: 5.77922	Sterimol/L: 12.7797

Surface and Volume Properties
Accessible surface: 419.221	Positive charged surface: 272.54	Negative charged surface: 146.681	Volume: 209.125
Hydrophobic surface: 241.498	Hydrophilic surface: 177.723

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02521261
NIH-ZINC00337897