MMsINC Database Search


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MMsINC code: MMs02247533

Type: Ionized
Formula: C₆H₁₀N₂O₈S₂-2

SMILES:

S(S(=O)(=O)CC(N)C(=O)[O-])(=O)(=O)CC(N)C(=O)[O-]

InChI:

InChI=1/C6H12N2O8S2/c7-3(5(9)10)1-17(13,14)18(15,16)2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7848 kcal/mol

Physical Properties
Molecular Weight: 302.284 g/mol	logS: 0.1799	SlogP: -6.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0762408	Sterimol/B1: 2.75565	Sterimol/B2: 3.09596	Sterimol/B3: 3.7893
Sterimol/B4: 3.87958	Sterimol/L: 15.435

Surface and Volume Properties
Accessible surface: 446.914	Positive charged surface: 183.339	Negative charged surface: 263.576	Volume: 209.125
Hydrophobic surface: 76.8203	Hydrophilic surface: 370.0937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 4	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: 0

search links for this molecule:

Parent related molecule:

MMs02247532
NCID-ZINC01593211