MMsINC Database Search


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MMsINC code: MMs01871149

Type: Neutral
Formula: C₁₁H₁₅NO₄S

SMILES:

S1(=O)(=O)CC(Nc2ccc(OC)cc2)C(O)C1

InChI:

InChI=1/C11H15NO4S/c1-16-9-4-2-8(3-5-9)12-10-6-17(14,15)7-11(10)13/h2-5,10-13H,6-7H2,1H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8585 kcal/mol

Physical Properties
Molecular Weight: 257.31 g/mol	logS: -1.28919	SlogP: 0.265	Reactive groups: 0

Topological Properties
Globularity: 0.0862256	Sterimol/B1: 3.26162	Sterimol/B2: 3.52274	Sterimol/B3: 4.1466
Sterimol/B4: 5.42575	Sterimol/L: 14.245

Surface and Volume Properties
Accessible surface: 462.084	Positive charged surface: 284.781	Negative charged surface: 177.303	Volume: 224.25
Hydrophobic surface: 314.932	Hydrophilic surface: 147.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.