MMsINC Database Search


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

MMsINC code: MMs00008825

Type: Neutral
Formula: C₆H₁₂N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2208 kcal/mol

Physical Properties
Molecular Weight: 240.304 g/mol	logS: -1.06062	SlogP: -0.8084	Reactive groups: 1

Topological Properties
Globularity: 0.0781415	Sterimol/B1: 2.67545	Sterimol/B2: 3.29392	Sterimol/B3: 4.43545
Sterimol/B4: 4.49501	Sterimol/L: 13.2927

Surface and Volume Properties
Accessible surface: 425.874	Positive charged surface: 257.261	Negative charged surface: 168.613	Volume: 194.375
Hydrophobic surface: 87.3064	Hydrophilic surface: 338.5676

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.