MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03470984

Type: Neutral
Formula: C₅H₁₁N₂O₂S-

SMILES:

[SH+](CC([NH-])C(O)=O)CC[NH-]

InChI:

InChI=1/C5H10N2O2S/c6-1-2-10-3-4(7)5(8)9/h4,6-7H,1-3H2,(H,8,9)/q-2/p+1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.08054 kcal/mol

Physical Properties
Molecular Weight: 163.221 g/mol	logS: 0.12404	SlogP: -1.1797	Reactive groups: 0

Topological Properties
Globularity: 0.0585508	Sterimol/B1: 2.82045	Sterimol/B2: 3.08664	Sterimol/B3: 3.21259
Sterimol/B4: 3.90965	Sterimol/L: 12.4773

Surface and Volume Properties
Accessible surface: 357.969	Positive charged surface: 223.749	Negative charged surface: 134.219	Volume: 149.875
Hydrophobic surface: 144.476	Hydrophilic surface: 213.493

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 1
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: no related molecules available.