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MMsINC code: MMs02305780

Type: Neutral
Formula: C₁₀H₉NO₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N)c(O)cc2

InChI:

InChI=1/C10H9NO4S/c11-10-8-3-2-7(16(13,14)15)5-6(8)1-4-9(10)12/h1-5,12H,11H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8275 kcal/mol

Physical Properties
Molecular Weight: 239.251 g/mol	logS: -2.67176	SlogP: 0.8086	Reactive groups: 0

Topological Properties
Globularity: 0.0240413	Sterimol/B1: 2.48242	Sterimol/B2: 2.71537	Sterimol/B3: 2.86943
Sterimol/B4: 6.01767	Sterimol/L: 12.6365

Surface and Volume Properties
Accessible surface: 400.501	Positive charged surface: 191.202	Negative charged surface: 198.227	Volume: 190.25
Hydrophobic surface: 185.933	Hydrophilic surface: 214.568

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02305781
NCID-ZINC01669728