MMsINC Database Search


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MMsINC code: MMs02359711

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3504 kcal/mol

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

Topological Properties
Globularity: 0.0936853	Sterimol/B1: 2.11017	Sterimol/B2: 3.3793	Sterimol/B3: 3.70699
Sterimol/B4: 7.51141	Sterimol/L: 12.7864

Surface and Volume Properties
Accessible surface: 465.635	Positive charged surface: 275.142	Negative charged surface: 190.493	Volume: 231.75
Hydrophobic surface: 166.056	Hydrophilic surface: 299.579

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

MMs02359712
NCID-ZINC01742257