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MMsINC code: MMs02267309

Type: Neutral
Formula: C₅H₁₁NO₅S

SMILES:

S(O)(=O)(=O)CCNC(C(O)=O)C

InChI:

InChI=1/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.66773 kcal/mol

Physical Properties
Molecular Weight: 197.211 g/mol	logS: 0.29892	SlogP: -1.6288	Reactive groups: 0

Topological Properties
Globularity: 0.0786611	Sterimol/B1: 2.17021	Sterimol/B2: 2.74424	Sterimol/B3: 3.68321
Sterimol/B4: 5.06505	Sterimol/L: 12.8432

Surface and Volume Properties
Accessible surface: 375.812	Positive charged surface: 208.514	Negative charged surface: 167.298	Volume: 156.375
Hydrophobic surface: 122.004	Hydrophilic surface: 253.808

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02267310
NCID-ZINC01618502