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MMsINC code: MMs03126676

Type: Neutral
Formula: C₅H₁₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2696 kcal/mol

Physical Properties
Molecular Weight: 178.212 g/mol	logS: -0.43877	SlogP: -1.5557	Reactive groups: 1

Topological Properties
Globularity: 0.0675754	Sterimol/B1: 2.47272	Sterimol/B2: 2.90792	Sterimol/B3: 3.40547
Sterimol/B4: 4.32939	Sterimol/L: 12.3184

Surface and Volume Properties
Accessible surface: 363.648	Positive charged surface: 226.755	Negative charged surface: 136.893	Volume: 152.25
Hydrophobic surface: 114.502	Hydrophilic surface: 249.146

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03126677
PUBCHEM-ZINC04507480