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MMsINC code: MMs00573514

Type: Neutral
Formula: C₁₁H₁₃NO₄S₂

SMILES:

S1CC(NC1c1ccc(S(=O)(=O)C)cc1)C(O)=O

InChI:

InChI=1/C11H13NO4S2/c1-18(15,16)8-4-2-7(3-5-8)10-12-9(6-17-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7588 kcal/mol

Physical Properties
Molecular Weight: 287.36 g/mol	logS: -2.28336	SlogP: 0.9738	Reactive groups: 0

Topological Properties
Globularity: 0.0761774	Sterimol/B1: 2.9886	Sterimol/B2: 3.15061	Sterimol/B3: 4.35344
Sterimol/B4: 4.48843	Sterimol/L: 15.5344

Surface and Volume Properties
Accessible surface: 472.023	Positive charged surface: 248.917	Negative charged surface: 223.107	Volume: 238
Hydrophobic surface: 258.91	Hydrophilic surface: 213.113

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00573515
CHEMBLOCK-ZINC04721903