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MMsINC code: MMs03480508

Type: Neutral
Formula: C₉H₁₁NO₅S

SMILES:

S(=O)(=O)(NC)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C9H11NO5S/c1-10-16(13,14)6-3-4-8(15-2)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.35 kcal/mol

Physical Properties
Molecular Weight: 245.255 g/mol	logS: -1.24264	SlogP: 0.3015	Reactive groups: 0

Topological Properties
Globularity: 0.104335	Sterimol/B1: 2.37566	Sterimol/B2: 4.41761	Sterimol/B3: 4.76461
Sterimol/B4: 5.28687	Sterimol/L: 11.9856

Surface and Volume Properties
Accessible surface: 422.709	Positive charged surface: 282.603	Negative charged surface: 140.106	Volume: 202.25
Hydrophobic surface: 235.732	Hydrophilic surface: 186.977

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03480509
PUBCHEM-ZINC05996487