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MMsINC code: MMs02330626

Type: Ionized
Formula: C₆H₇NO₄S-2

SMILES:

S1CC(NC1(C(=O)[O-])C)C(=O)[O-]

InChI:

InChI=1/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2/t3-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4728 kcal/mol

Physical Properties
Molecular Weight: 189.191 g/mol	logS: -1.39395	SlogP: -3.0926	Reactive groups: 0

Topological Properties
Globularity: 0.254335	Sterimol/B1: 2.26845	Sterimol/B2: 2.58953	Sterimol/B3: 4.47105
Sterimol/B4: 4.90931	Sterimol/L: 9.94975

Surface and Volume Properties
Accessible surface: 334.713	Positive charged surface: 151.996	Negative charged surface: 182.717	Volume: 150.625
Hydrophobic surface: 107.135	Hydrophilic surface: 227.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02330625
NCID-ZINC01701051