MMsINC Database Search


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MMsINC code: MMs03221138

Type: Neutral
Formula: C₅H₉NO₄S

SMILES:

SCC(NCC(O)=O)C(O)=O

InChI:

InChI=1/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.575 kcal/mol

Physical Properties
Molecular Weight: 179.196 g/mol	logS: -0.33762	SlogP: -0.9564	Reactive groups: 1

Topological Properties
Globularity: 0.0947437	Sterimol/B1: 2.89627	Sterimol/B2: 3.08954	Sterimol/B3: 3.83509
Sterimol/B4: 5.14994	Sterimol/L: 10.5343

Surface and Volume Properties
Accessible surface: 356.024	Positive charged surface: 209.695	Negative charged surface: 146.329	Volume: 148.125
Hydrophobic surface: 109.985	Hydrophilic surface: 246.039

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

MMs03221139
PUBCHEM-ZINC05178955