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MMsINC code: MMs02268952

Type: Ionized
Formula: C₈H₁₀N₂O₆S₂-2

SMILES:

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

InChI:

InChI=1/C8H12N2O6S2/c11-3-9-5(7(13)14)1-17-18-2-6(8(15)16)10-4-12/h3-6H,1-2H2,(H,9,11)(H,10,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7631 kcal/mol

Physical Properties
Molecular Weight: 294.308 g/mol	logS: -2.3365	SlogP: -3.9032	Reactive groups: 1

Topological Properties
Globularity: 0.0632004	Sterimol/B1: 2.96719	Sterimol/B2: 3.43053	Sterimol/B3: 3.96306
Sterimol/B4: 5.14639	Sterimol/L: 13.0405

Surface and Volume Properties
Accessible surface: 478.413	Positive charged surface: 242.193	Negative charged surface: 236.221	Volume: 233.625
Hydrophobic surface: 115.013	Hydrophilic surface: 363.4

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

MMs02268951
NCID-ZINC01620990