MMsINC Database Search


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MMsINC code: MMs00848554

Type: Neutral
Formula: C₁₁H₁₄N₂O₅S

SMILES:

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

InChI:

InChI=1/C11H14N2O5S/c1-7(11(15)16)13-19(17,18)10-5-3-9(4-6-10)12-8(2)14/h3-7,13H,1-2H3,(H,12,14)(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7043 kcal/mol

Physical Properties
Molecular Weight: 286.308 g/mol	logS: -1.75536	SlogP: 0.3964	Reactive groups: 0

Topological Properties
Globularity: 0.0983796	Sterimol/B1: 2.92083	Sterimol/B2: 4.3519	Sterimol/B3: 4.76994
Sterimol/B4: 5.17446	Sterimol/L: 14.9049

Surface and Volume Properties
Accessible surface: 493.137	Positive charged surface: 270.293	Negative charged surface: 222.844	Volume: 241
Hydrophobic surface: 255.914	Hydrophilic surface: 237.223

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00848555
CHEMDIV-ZINC00267487