MMsINC Database Search


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

MMsINC code: MMs00011716

Type: Neutral
Formula: C₆H₁₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4268 kcal/mol

Physical Properties
Molecular Weight: 208.238 g/mol	logS: 0.04318	SlogP: -1.4566	Reactive groups: 0

Topological Properties
Globularity: 0.0994686	Sterimol/B1: 2.60373	Sterimol/B2: 3.16869	Sterimol/B3: 3.28756
Sterimol/B4: 3.67285	Sterimol/L: 12.6264

Surface and Volume Properties
Accessible surface: 412.43	Positive charged surface: 272.687	Negative charged surface: 139.743	Volume: 176.375
Hydrophobic surface: 94.8481	Hydrophilic surface: 317.5819

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.