MMsINC Database Search


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MMsINC code: MMs03217628

Type: Neutral
Formula: C₁₀H₉NO₄S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(c1)cccc2N

InChI:

InChI=1/C10H9NO4S/c11-8-3-1-2-6-4-7(16(13,14)15)5-9(12)10(6)8/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)=49.4696 kcal/mol

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

Topological Properties
Globularity: 0.0303809	Sterimol/B1: 2.58642	Sterimol/B2: 2.75166	Sterimol/B3: 2.86975
Sterimol/B4: 6.47044	Sterimol/L: 12.0304

Surface and Volume Properties
Accessible surface: 396.753	Positive charged surface: 199.311	Negative charged surface: 186.627	Volume: 191.375
Hydrophobic surface: 191.213	Hydrophilic surface: 205.54

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

MMs03217629
PUBCHEM-ZINC05162163