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MMsINC code: MMs01893815

Type: Neutral
Formula: C₇H₁₃NO₅S

SMILES:

S1(=O)(=O)CC(NC(C(O)=O)CO)CC1

InChI:

InChI=1/C7H13NO5S/c9-3-6(7(10)11)8-5-1-2-14(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7931 kcal/mol

Physical Properties
Molecular Weight: 223.249 g/mol	logS: 0.38744	SlogP: -1.7914	Reactive groups: 0

Topological Properties
Globularity: 0.118115	Sterimol/B1: 2.50462	Sterimol/B2: 2.57315	Sterimol/B3: 3.89049
Sterimol/B4: 5.00063	Sterimol/L: 11.6108

Surface and Volume Properties
Accessible surface: 393.7	Positive charged surface: 237.582	Negative charged surface: 156.118	Volume: 179
Hydrophobic surface: 169.038	Hydrophilic surface: 224.662

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01893816
IBS-ZINC04792693