MMsINC Database Search


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MMsINC code: MMs03137152

Type: Neutral
Formula: C₁₀H₈N₂O₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(O)c(N=N)cc2

InChI:

InChI=1/C10H8N2O4S/c11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-5,11,13H,(H,14,15,16)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4588 kcal/mol

Physical Properties
Molecular Weight: 252.25 g/mol	logS: -3.12581	SlogP: 1.88887	Reactive groups: 0

Topological Properties
Globularity: 0.0220097	Sterimol/B1: 2.30812	Sterimol/B2: 2.60057	Sterimol/B3: 3.4756
Sterimol/B4: 6.48479	Sterimol/L: 12.5938

Surface and Volume Properties
Accessible surface: 409.507	Positive charged surface: 182.282	Negative charged surface: 216.153	Volume: 197.875
Hydrophobic surface: 197.313	Hydrophilic surface: 212.194

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03137153
PUBCHEM-ZINC04577648