MMsINC Database Search


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MMsINC code: MMs02270723

Type: Ionized
Formula: C₆H₁₀N₂O₆S₂-2

SMILES:

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

InChI:

InChI=1/C6H12N2O6S2/c7-3(5(9)10)1-15-16(13,14)2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3938 kcal/mol

Physical Properties
Molecular Weight: 270.286 g/mol	logS: -0.70081	SlogP: -4.7962	Reactive groups: 0

Topological Properties
Globularity: 0.079932	Sterimol/B1: 3.05983	Sterimol/B2: 3.17511	Sterimol/B3: 3.53285
Sterimol/B4: 5.13934	Sterimol/L: 12.8068

Surface and Volume Properties
Accessible surface: 431.481	Positive charged surface: 186.567	Negative charged surface: 244.914	Volume: 201.625
Hydrophobic surface: 85.2815	Hydrophilic surface: 346.1995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

search links for this molecule:

Parent related molecule:

MMs02270722
NCID-ZINC01623383