MMsINC Database Search


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MMsINC code: MMs03822799

Type: Neutral
Formula: C₈H₁₄N₂O₅S

SMILES:

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

InChI:

InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)16-3-5(10)8(14)15/h4-5H,1-3,9-10H2,(H,12,13)(H,14,15)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6578 kcal/mol

Physical Properties
Molecular Weight: 250.275 g/mol	logS: -0.42782	SlogP: -1.1498	Reactive groups: 1

Topological Properties
Globularity: 0.0400343	Sterimol/B1: 2.90376	Sterimol/B2: 3.24471	Sterimol/B3: 3.39854
Sterimol/B4: 3.95232	Sterimol/L: 14.6807

Surface and Volume Properties
Accessible surface: 458.776	Positive charged surface: 282.554	Negative charged surface: 176.222	Volume: 212
Hydrophobic surface: 116.424	Hydrophilic surface: 342.352

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules: no related molecules available.