MMsINC Database Search


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MMsINC code: MMs00173300

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(OCC(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C17H26N2O5S/c1-17(2,3)19-25(21,22)15-8-6-13(7-9-15)24-12-16(20)18-11-14-5-4-10-23-14/h6-9,14,19H,4-5,10-12H2,1-3H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6146 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -3.12246	SlogP: 1.4374	Reactive groups: 0

Topological Properties
Globularity: 0.0382423	Sterimol/B1: 2.65692	Sterimol/B2: 3.2171	Sterimol/B3: 4.77492
Sterimol/B4: 6.53377	Sterimol/L: 19.7019

Surface and Volume Properties
Accessible surface: 640.659	Positive charged surface: 436.288	Negative charged surface: 204.371	Volume: 340.875
Hydrophobic surface: 452.753	Hydrophilic surface: 187.906

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.