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MMsINC code: MMs01269386

Type: Neutral
Formula: C₁₂H₁₅NO₇S

SMILES:

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

InChI:

InChI=1/C12H15NO7S/c1-2-20-8-3-5-9(6-4-8)21(18,19)13-10(12(16)17)7-11(14)15/h3-6,10,13H,2,7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5535 kcal/mol

Physical Properties
Molecular Weight: 317.318 g/mol	logS: -1.47405	SlogP: 0.2915	Reactive groups: 0

Topological Properties
Globularity: 0.174052	Sterimol/B1: 3.70623	Sterimol/B2: 3.93135	Sterimol/B3: 4.52842
Sterimol/B4: 5.63521	Sterimol/L: 14.253

Surface and Volume Properties
Accessible surface: 510.848	Positive charged surface: 306.498	Negative charged surface: 204.351	Volume: 260
Hydrophobic surface: 250.681	Hydrophilic surface: 260.167

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs01269387
ENAMINE-ZINC02641480