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MMsINC code: MMs03206647

Type: Neutral
Formula: C₅H₇NO₅S

SMILES:

SCC(NC(=O)C(O)=O)C(O)=O

InChI:

InChI=1/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0447 kcal/mol

Physical Properties
Molecular Weight: 193.179 g/mol	logS: -0.74325	SlogP: -1.4298	Reactive groups: 1

Topological Properties
Globularity: 0.0885484	Sterimol/B1: 2.56277	Sterimol/B2: 3.37537	Sterimol/B3: 3.65656
Sterimol/B4: 5.12372	Sterimol/L: 11.2833

Surface and Volume Properties
Accessible surface: 350.638	Positive charged surface: 196.83	Negative charged surface: 153.807	Volume: 147.25
Hydrophobic surface: 79.6037	Hydrophilic surface: 271.0343

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03206648
PUBCHEM-ZINC05131762