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MMsINC code: MMs03451600

Type: Neutral
Formula: C₁₀H₉NO₄S

SMILES:

S(O)(=O)(=O)c1c2c(c(N)ccc2)c(O)cc1

InChI:

InChI=1/C10H9NO4S/c11-7-3-1-2-6-9(16(13,14)15)5-4-8(12)10(6)7/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)=60.4727 kcal/mol

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

Topological Properties
Globularity: 0.0292972	Sterimol/B1: 2.55355	Sterimol/B2: 2.56474	Sterimol/B3: 3.25723
Sterimol/B4: 7.43734	Sterimol/L: 11.6998

Surface and Volume Properties
Accessible surface: 389.33	Positive charged surface: 199.163	Negative charged surface: 179.352	Volume: 189.75
Hydrophobic surface: 192.711	Hydrophilic surface: 196.619

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

MMs03451601
PUBCHEM-ZINC05933703