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MMsINC code: MMs00274610

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.466 kcal/mol

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

Topological Properties
Globularity: 0.350819	Sterimol/B1: 2.95506	Sterimol/B2: 3.3362	Sterimol/B3: 3.82413
Sterimol/B4: 5.90449	Sterimol/L: 9.38208

Surface and Volume Properties
Accessible surface: 354.118	Positive charged surface: 153.84	Negative charged surface: 149.694	Volume: 182.25
Hydrophobic surface: 142.197	Hydrophilic surface: 211.921

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

MMs00274611
ASINEX-ZINC02548423