MMsINC Database Search


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MMsINC code: MMs00093598

Type: Neutral
Formula: C₁₁H₁₄N₂O₅S

SMILES:

S(=O)(=O)(NCCC(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H14N2O5S/c1-8(14)13-9-2-4-10(5-3-9)19(17,18)12-7-6-11(15)16/h2-5,12H,6-7H2,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1456 kcal/mol

Physical Properties
Molecular Weight: 286.308 g/mol	logS: -1.31007	SlogP: 0.398	Reactive groups: 0

Topological Properties
Globularity: 0.0650843	Sterimol/B1: 2.80994	Sterimol/B2: 3.358	Sterimol/B3: 4.25368
Sterimol/B4: 6.25811	Sterimol/L: 15.8072

Surface and Volume Properties
Accessible surface: 499.715	Positive charged surface: 280.412	Negative charged surface: 219.303	Volume: 241.375
Hydrophobic surface: 266.084	Hydrophilic surface: 233.631

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00093599
ASINEX-ZINC00216088