MMsINC Database Search


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MMsINC code: MMs03494805

Type: Neutral
Formula: C₉H₁₁NO₄S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccc(O)cc1)C

InChI:

InChI=1/C9H11NO4S/c1-15(13,14)6-9(12)10-7-2-4-8(11)5-3-7/h2-5,11H,6H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9624 kcal/mol

Physical Properties
Molecular Weight: 229.256 g/mol	logS: -1.33619	SlogP: 0.3753	Reactive groups: 0

Topological Properties
Globularity: 0.02939	Sterimol/B1: 2.8381	Sterimol/B2: 3.46931	Sterimol/B3: 3.81676
Sterimol/B4: 3.91464	Sterimol/L: 14.5486

Surface and Volume Properties
Accessible surface: 424.919	Positive charged surface: 238.219	Negative charged surface: 186.701	Volume: 193.875
Hydrophobic surface: 268.275	Hydrophilic surface: 156.644

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: no related molecules available.