MMsINC Database Search


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MMsINC code: MMs02949162

Type: Neutral
Formula: C₁₁H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NC)C)c1ccc(OC)cc1

InChI:

InChI=1/C11H16N2O4S/c1-8(11(14)12-2)13-18(15,16)10-6-4-9(17-3)5-7-10/h4-8,13H,1-3H3,(H,12,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1819 kcal/mol

Physical Properties
Molecular Weight: 272.325 g/mol	logS: -1.77302	SlogP: 0.108	Reactive groups: 0

Topological Properties
Globularity: 0.16456	Sterimol/B1: 2.11124	Sterimol/B2: 4.33554	Sterimol/B3: 5.3559
Sterimol/B4: 6.0773	Sterimol/L: 13.0766

Surface and Volume Properties
Accessible surface: 486.803	Positive charged surface: 324.536	Negative charged surface: 162.267	Volume: 241.375
Hydrophobic surface: 339.026	Hydrophilic surface: 147.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.