MMsINC Database Search


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MMsINC code: MMs02056268

Type: Neutral
Formula: C₁₇H₂₅NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1

InChI:

InChI=1/C17H25NO6S/c1-4-22-14-9-12(10-15(23-5-2)16(14)24-6-3)17(19)18-13-7-8-25(20,21)11-13/h9-10,13H,4-8,11H2,1-3H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6 kcal/mol

Physical Properties
Molecular Weight: 371.454 g/mol	logS: -3.12556	SlogP: 1.7996	Reactive groups: 0

Topological Properties
Globularity: 0.0491946	Sterimol/B1: 2.54172	Sterimol/B2: 2.99347	Sterimol/B3: 4.3544
Sterimol/B4: 11.2459	Sterimol/L: 16.4713

Surface and Volume Properties
Accessible surface: 664.583	Positive charged surface: 443.324	Negative charged surface: 221.259	Volume: 341.125
Hydrophobic surface: 470.664	Hydrophilic surface: 193.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.