MMsINC Database Search


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MMsINC code: MMs00485416

Type: Neutral
Formula: C₅H₁₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,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)=51.7192 kcal/mol

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

Topological Properties
Globularity: 0.0941663	Sterimol/B1: 2.67746	Sterimol/B2: 3.17706	Sterimol/B3: 3.66994
Sterimol/B4: 5.11506	Sterimol/L: 11.2886

Surface and Volume Properties
Accessible surface: 356.597	Positive charged surface: 244.503	Negative charged surface: 112.094	Volume: 150.5
Hydrophobic surface: 128.613	Hydrophilic surface: 227.984

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: no related molecules available.