MMsINC Database Search


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MMsINC code: MMs02351696

Type: Neutral
Formula: C₁₂H₁₆N₂O₆S

SMILES:

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

InChI:

InChI=1/C12H16N2O6S/c1-8-2-4-9(5-3-8)21(19,20)14-10(7-15)12(18)13-6-11(16)17/h2-5,10,14-15H,6-7H2,1H3,(H,13,18)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5671 kcal/mol

Physical Properties
Molecular Weight: 316.334 g/mol	logS: -1.66265	SlogP: -1.16498	Reactive groups: 0

Topological Properties
Globularity: 0.1255	Sterimol/B1: 2.85693	Sterimol/B2: 3.36511	Sterimol/B3: 3.93032
Sterimol/B4: 7.46506	Sterimol/L: 14.1038

Surface and Volume Properties
Accessible surface: 540.663	Positive charged surface: 312.503	Negative charged surface: 228.159	Volume: 266
Hydrophobic surface: 278.38	Hydrophilic surface: 262.283

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02351697
NCID-ZINC01728287