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MMsINC code: MMs01248272

Type: Neutral
Formula: C₉H₁₁NO₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C9H11NO4S/c1-10(15(2,13)14)8-5-3-7(4-6-8)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)=51.395 kcal/mol

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

Topological Properties
Globularity: 0.0538577	Sterimol/B1: 2.31001	Sterimol/B2: 2.53852	Sterimol/B3: 3.85666
Sterimol/B4: 5.78439	Sterimol/L: 12.2817

Surface and Volume Properties
Accessible surface: 398.279	Positive charged surface: 220.308	Negative charged surface: 177.971	Volume: 194.875
Hydrophobic surface: 241.494	Hydrophilic surface: 156.785

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

MMs01248273
ENAMINE-ZINC02165056