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MMsINC code: MMs00120971

Type: Neutral
Formula: C₉H₁₁NO₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(O)=O)C

InChI:

InChI=1/C9H11NO4S/c1-10(15(2,13)14)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8447 kcal/mol

Physical Properties
Molecular Weight: 229.256 g/mol	logS: -1.26784	SlogP: 0.7806	Reactive groups: 0

Topological Properties
Globularity: 0.229785	Sterimol/B1: 2.10879	Sterimol/B2: 4.28284	Sterimol/B3: 5.4895
Sterimol/B4: 5.56823	Sterimol/L: 10.3629

Surface and Volume Properties
Accessible surface: 392.793	Positive charged surface: 230.096	Negative charged surface: 162.698	Volume: 196.25
Hydrophobic surface: 265.449	Hydrophilic surface: 127.344

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00120972
ASINEX-ZINC00340346