MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02255859

Type: Neutral
Formula: C₁₀H₁₀N₂O₆S₂

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(S(O)(=O)=O)ccc2NN

InChI:

InChI=1/C10H10N2O6S2/c11-12-7-4-5-8(19(13,14)15)6-2-1-3-9(10(6)7)20(16,17)18/h1-5,12H,11H2,(H,13,14,15)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.853 kcal/mol

Physical Properties
Molecular Weight: 318.33 g/mol	logS: -3.06371	SlogP: -0.5126	Reactive groups: 0

Topological Properties
Globularity: 0.0309761	Sterimol/B1: 2.54193	Sterimol/B2: 3.11945	Sterimol/B3: 3.29321
Sterimol/B4: 7.86752	Sterimol/L: 12.9542

Surface and Volume Properties
Accessible surface: 445.138	Positive charged surface: 189.707	Negative charged surface: 245.014	Volume: 226.375
Hydrophobic surface: 170.238	Hydrophilic surface: 274.9

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs02255860
NCID-ZINC01603114