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MMsINC code: MMs03032670

Type: Neutral
Formula: C₈H₁₄N₂O₅S₂

SMILES:

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

InChI:

InChI=1/C8H14N2O5S2/c1-4(7(13)10-2-6(11)12)17-16-3-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(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)=45.4593 kcal/mol

Physical Properties
Molecular Weight: 282.341 g/mol	logS: -1.86904	SlogP: -0.631	Reactive groups: 1

Topological Properties
Globularity: 0.0816828	Sterimol/B1: 2.06989	Sterimol/B2: 2.92518	Sterimol/B3: 4.09027
Sterimol/B4: 6.91679	Sterimol/L: 15.1211

Surface and Volume Properties
Accessible surface: 485.796	Positive charged surface: 276.792	Negative charged surface: 209.004	Volume: 232.375
Hydrophobic surface: 135.329	Hydrophilic surface: 350.467

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

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Ions/Tautomers related molecules

MMs03032671
PUBCHEM-ZINC03645515