MMsINC Database Search


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MMsINC code: MMs01988804

Type: Neutral
Formula: C₁₁H₁₅NO₄S

SMILES:

S1(=O)(=O)CC(Nc2cc(OC)ccc2)C(O)C1

InChI:

InChI=1/C11H15NO4S/c1-16-9-4-2-3-8(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)=65.9794 kcal/mol

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

Topological Properties
Globularity: 0.0807419	Sterimol/B1: 3.05136	Sterimol/B2: 3.62089	Sterimol/B3: 3.89263
Sterimol/B4: 4.80384	Sterimol/L: 14.1519

Surface and Volume Properties
Accessible surface: 453.66	Positive charged surface: 283.605	Negative charged surface: 170.056	Volume: 226.375
Hydrophobic surface: 314.067	Hydrophilic surface: 139.593

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.