MMsINC Database Search


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MMsINC code: MMs00482604

Type: Ionized
Formula: C₅H₁₃N₂O₂S+

SMILES:

S(CC([NH3+])C(=O)[O-])CC[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.123 kcal/mol

Physical Properties
Molecular Weight: 165.237 g/mol	logS: -0.17265	SlogP: -3.6781	Reactive groups: 0

Topological Properties
Globularity: 0.0552536	Sterimol/B1: 2.58405	Sterimol/B2: 2.84322	Sterimol/B3: 2.89464
Sterimol/B4: 4.74889	Sterimol/L: 12.3632

Surface and Volume Properties
Accessible surface: 361.923	Positive charged surface: 270.488	Negative charged surface: 91.4346	Volume: 152.875
Hydrophobic surface: 114.724	Hydrophilic surface: 247.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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:

Parent related molecule:

MMs00482603
BACHEM-ZINC01731787