MMsINC Database Search


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

MMsINC code: MMs03019069

Type: Neutral
Formula: C₁₀H₁₀N₂O₆S₂

SMILES:

S(O)(=O)(=O)c1c2c(cc(N)c1N)c(S(O)(=O)=O)ccc2

InChI:

InChI=1/C10H10N2O6S2/c11-7-4-6-5(10(9(7)12)20(16,17)18)2-1-3-8(6)19(13,14)15/h1-4H,11-12H2,(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)=74.5241 kcal/mol

Physical Properties
Molecular Weight: 318.33 g/mol	logS: -2.80466	SlogP: -0.6338	Reactive groups: 0

Topological Properties
Globularity: 0.0315218	Sterimol/B1: 2.53845	Sterimol/B2: 2.67187	Sterimol/B3: 3.169
Sterimol/B4: 7.81363	Sterimol/L: 12.8988

Surface and Volume Properties
Accessible surface: 445.401	Positive charged surface: 205.727	Negative charged surface: 228.998	Volume: 227.25
Hydrophobic surface: 140.349	Hydrophilic surface: 305.052

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 6	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

MMs03019070
PUBCHEM-ZINC03601705