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MMsINC code: MMs01725357

Type: Neutral
Formula: C₈H₁₁NO₅S

SMILES:

S1(=O)(=O)C2N(C(C(O)=O)C1(C)C)C(=O)C2

InChI:

InChI=1/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.071 kcal/mol

Physical Properties
Molecular Weight: 233.244 g/mol	logS: -0.47888	SlogP: -0.795	Reactive groups: 0

Topological Properties
Globularity: 0.316201	Sterimol/B1: 2.43384	Sterimol/B2: 3.50342	Sterimol/B3: 4.76314
Sterimol/B4: 5.36505	Sterimol/L: 9.55373

Surface and Volume Properties
Accessible surface: 373.182	Positive charged surface: 154.884	Negative charged surface: 165.984	Volume: 183.75
Hydrophobic surface: 150.215	Hydrophilic surface: 222.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01725358
FDA-ZINC00897244