MMsINC Database Search


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MMsINC code: MMs00169026

Type: Neutral
Formula: C₁₃H₁₇NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C13H17NO6S/c1-18-13(15)10-20-11-2-4-12(5-3-11)21(16,17)14-6-8-19-9-7-14/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9504 kcal/mol

Physical Properties
Molecular Weight: 315.346 g/mol	logS: -2.04847	SlogP: 0.2593	Reactive groups: 1

Topological Properties
Globularity: 0.0504366	Sterimol/B1: 2.64774	Sterimol/B2: 3.63178	Sterimol/B3: 4.8665
Sterimol/B4: 4.88033	Sterimol/L: 17.2342

Surface and Volume Properties
Accessible surface: 544.286	Positive charged surface: 380.172	Negative charged surface: 164.114	Volume: 272
Hydrophobic surface: 419.102	Hydrophilic surface: 125.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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.