MMsINC Database Search


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MMsINC code: MMs02348615

Type: Neutral
Formula: C₈H₉NO₅S

SMILES:

S(O)(=O)(=O)c1cc(ccc1N)CC(O)=O

InChI:

InChI=1/C8H9NO5S/c9-6-2-1-5(4-8(10)11)3-7(6)15(12,13)14/h1-3H,4,9H2,(H,10,11)(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9324 kcal/mol

Physical Properties
Molecular Weight: 231.228 g/mol	logS: -1.1867	SlogP: -0.42313	Reactive groups: 0

Topological Properties
Globularity: 0.0866953	Sterimol/B1: 2.48036	Sterimol/B2: 2.97169	Sterimol/B3: 3.76513
Sterimol/B4: 6.27676	Sterimol/L: 11.7723

Surface and Volume Properties
Accessible surface: 394.594	Positive charged surface: 212.983	Negative charged surface: 181.611	Volume: 180.375
Hydrophobic surface: 138.108	Hydrophilic surface: 256.486

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs02348616
NCID-ZINC01724654