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MMsINC code: MMs00485143

Type: Ionized
Formula: C₇H₁₂NO₄S-

SMILES:

S(=O)(CCC(NC(=O)C)C(=O)[O-])C

InChI:

InChI=1/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -0.48918	SlogP: -1.9904	Reactive groups: 0

Topological Properties
Globularity: 0.123483	Sterimol/B1: 2.32229	Sterimol/B2: 3.32828	Sterimol/B3: 3.54812
Sterimol/B4: 7.58157	Sterimol/L: 11.2985

Surface and Volume Properties
Accessible surface: 400.444	Positive charged surface: 227.016	Negative charged surface: 173.428	Volume: 181.625
Hydrophobic surface: 240.616	Hydrophilic surface: 159.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00485142
BACHEM-ZINC04899639