MMsINC Database Search


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MMsINC code: MMs00272487

Type: Neutral
Formula: C₉H₁₃NO₄S

SMILES:

S(=O)(=O)(NCCO)c1ccc(OC)cc1

InChI:

InChI=1/C9H13NO4S/c1-14-8-2-4-9(5-3-8)15(12,13)10-6-7-11/h2-5,10-11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9826 kcal/mol

Physical Properties
Molecular Weight: 231.272 g/mol	logS: -1.0707	SlogP: -0.0342	Reactive groups: 0

Topological Properties
Globularity: 0.11943	Sterimol/B1: 2.57528	Sterimol/B2: 3.2491	Sterimol/B3: 4.43764
Sterimol/B4: 5.94386	Sterimol/L: 13.2185

Surface and Volume Properties
Accessible surface: 433.408	Positive charged surface: 287.457	Negative charged surface: 145.951	Volume: 201.5
Hydrophobic surface: 291.421	Hydrophilic surface: 141.987

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.