MMsINC Database Search


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MMsINC code: MMs01777293

Type: Neutral
Formula: C₁₀H₁₀N₂O₆S₂

SMILES:

S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1ccc(N)c2N

InChI:

InChI=1/C10H10N2O6S2/c11-8-2-1-6-7(10(8)12)3-5(19(13,14)15)4-9(6)20(16,17)18/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)=64.5672 kcal/mol

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

Topological Properties
Globularity: 0.0365688	Sterimol/B1: 2.93852	Sterimol/B2: 3.28911	Sterimol/B3: 3.6133
Sterimol/B4: 7.02647	Sterimol/L: 12.2471

Surface and Volume Properties
Accessible surface: 456.481	Positive charged surface: 197.263	Negative charged surface: 248.147	Volume: 227.125
Hydrophobic surface: 125.549	Hydrophilic surface: 330.932

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

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Ions/Tautomers related molecules

MMs01777294
IBS-ZINC01821543