MMsINC Database Search


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MMsINC code: MMs00008887

Type: Neutral
Formula: C₅H₉NO₄S

SMILES:

S(CC(N)C(O)=O)CC(O)=O

InChI:

InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4242 kcal/mol

Physical Properties
Molecular Weight: 179.196 g/mol	logS: -0.26546	SlogP: -0.7839	Reactive groups: 0

Topological Properties
Globularity: 0.0581598	Sterimol/B1: 2.70216	Sterimol/B2: 2.84015	Sterimol/B3: 3.1
Sterimol/B4: 4.13694	Sterimol/L: 12.4655

Surface and Volume Properties
Accessible surface: 358.594	Positive charged surface: 222.493	Negative charged surface: 136.101	Volume: 147.625
Hydrophobic surface: 89.5254	Hydrophilic surface: 269.0686

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

MMs00008888
ACROSORGANICS-ZINC01529732