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MMsINC code: MMs03495279

Type: Ionized
Formula: C₈H₁₄NO₄S-

SMILES:

S(CCC([NH2+]C(C(=O)[O-])C)C(=O)[O-])C

InChI:

InChI=1/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8068 kcal/mol

Physical Properties
Molecular Weight: 220.269 g/mol	logS: -1.36653	SlogP: -3.4402	Reactive groups: 0

Topological Properties
Globularity: 0.164607	Sterimol/B1: 2.32432	Sterimol/B2: 3.01024	Sterimol/B3: 4.92317
Sterimol/B4: 7.15809	Sterimol/L: 11.6772

Surface and Volume Properties
Accessible surface: 412.771	Positive charged surface: 203.497	Negative charged surface: 209.274	Volume: 199
Hydrophobic surface: 183.688	Hydrophilic surface: 229.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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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Parent related molecule:

MMs03495278
PUBCHEM-ZINC06020182