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MMsINC code: MMs01893813

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8919 kcal/mol

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

Topological Properties
Globularity: 0.131249	Sterimol/B1: 2.71356	Sterimol/B2: 2.91999	Sterimol/B3: 4.14596
Sterimol/B4: 4.4307	Sterimol/L: 11.3949

Surface and Volume Properties
Accessible surface: 398.021	Positive charged surface: 239.003	Negative charged surface: 159.018	Volume: 181.625
Hydrophobic surface: 175.378	Hydrophilic surface: 222.643

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

MMs01893814
IBS-ZINC04792689