MMsINC Database Search


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MMsINC code: MMs00426542

Type: Neutral
Formula: C₁₂H₁₇NO₅S

SMILES:

S(=O)(=O)(NCCCOC)c1cc2OCCOc2cc1

InChI:

InChI=1/C12H17NO5S/c1-16-6-2-5-13-19(14,15)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9,13H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8245 kcal/mol

Physical Properties
Molecular Weight: 287.336 g/mol	logS: -1.81687	SlogP: 0.7726	Reactive groups: 0

Topological Properties
Globularity: 0.0672731	Sterimol/B1: 2.70338	Sterimol/B2: 3.17013	Sterimol/B3: 4.47783
Sterimol/B4: 7.78271	Sterimol/L: 15.3911

Surface and Volume Properties
Accessible surface: 516.003	Positive charged surface: 376.661	Negative charged surface: 139.342	Volume: 251.625
Hydrophobic surface: 401.796	Hydrophilic surface: 114.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.