MMsINC Database Search


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MMsINC code: MMs03217556

Type: Neutral
Formula: C₁₀H₉NO₄S

SMILES:

S(O)(=O)(=O)c1ccc2c(cccc2N)c1O

InChI:

InChI=1/C10H9NO4S/c11-8-3-1-2-7-6(8)4-5-9(10(7)12)16(13,14)15/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)=50.7573 kcal/mol

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

Topological Properties
Globularity: 0.0217758	Sterimol/B1: 2.41228	Sterimol/B2: 2.68422	Sterimol/B3: 3.34421
Sterimol/B4: 5.80723	Sterimol/L: 12.1714

Surface and Volume Properties
Accessible surface: 397.522	Positive charged surface: 193.52	Negative charged surface: 192.931	Volume: 190.25
Hydrophobic surface: 195.385	Hydrophilic surface: 202.137

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

MMs03217557
PUBCHEM-ZINC05162089