MMsINC Database Search


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MMsINC code: MMs00482603

Type: Neutral
Formula: C₅H₁₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5962 kcal/mol

Physical Properties
Molecular Weight: 164.229 g/mol	logS: 0.03902	SlogP: -0.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0535244	Sterimol/B1: 2.78884	Sterimol/B2: 3.01307	Sterimol/B3: 3.44372
Sterimol/B4: 3.64234	Sterimol/L: 12.4161

Surface and Volume Properties
Accessible surface: 368.045	Positive charged surface: 264.508	Negative charged surface: 103.537	Volume: 152.875
Hydrophobic surface: 127.658	Hydrophilic surface: 240.387

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00482604
BACHEM-ZINC01731787