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MMsINC code: MMs03787240

Type: Neutral
Formula: C₁₀H₇NO₅S

SMILES:

S(O)(=O)(=O)c1cc2c(cccc2)c(O)c1N=O

InChI:

InChI=1/C10H7NO5S/c12-10-7-4-2-1-3-6(7)5-8(9(10)11-13)17(14,15)16/h1-5,12H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2143 kcal/mol

Physical Properties
Molecular Weight: 253.234 g/mol	logS: -3.40782	SlogP: 1.6243	Reactive groups: 0

Topological Properties
Globularity: 0.0241809	Sterimol/B1: 2.37974	Sterimol/B2: 3.02812	Sterimol/B3: 3.35348
Sterimol/B4: 6.00731	Sterimol/L: 12.2613

Surface and Volume Properties
Accessible surface: 402.121	Positive charged surface: 161.415	Negative charged surface: 229.635	Volume: 193.625
Hydrophobic surface: 241.435	Hydrophilic surface: 160.686

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03787241
PUBCHEM-ZINC06536355