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MMsINC code: MMs02359715

Type: Neutral
Formula: C₈H₁₄N₂O₅S₂

SMILES:

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

InChI:

InChI=1/C8H14N2O5S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5992 kcal/mol

Physical Properties
Molecular Weight: 282.341 g/mol	logS: -1.54919	SlogP: -0.631	Reactive groups: 1

Topological Properties
Globularity: 0.0830142	Sterimol/B1: 2.2613	Sterimol/B2: 2.67423	Sterimol/B3: 4.36263
Sterimol/B4: 7.48371	Sterimol/L: 12.6025

Surface and Volume Properties
Accessible surface: 471.804	Positive charged surface: 269.102	Negative charged surface: 202.702	Volume: 231.375
Hydrophobic surface: 156.443	Hydrophilic surface: 315.361

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

MMs02359716
NCID-ZINC01742260