MMsINC Database Search


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MMsINC code: MMs00406065

Type: Neutral
Formula: C₁₇H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1occc1)C)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H22N2O5S/c1-4-23-16-8-7-15(10-12(16)2)25(21,22)19-13(3)17(20)18-11-14-6-5-9-24-14/h5-10,13,19H,4,11H2,1-3H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1621 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -3.78017	SlogP: 2.23632	Reactive groups: 0

Topological Properties
Globularity: 0.117121	Sterimol/B1: 3.18389	Sterimol/B2: 3.27553	Sterimol/B3: 5.28303
Sterimol/B4: 8.9331	Sterimol/L: 16.7995

Surface and Volume Properties
Accessible surface: 650.352	Positive charged surface: 374.313	Negative charged surface: 276.039	Volume: 337.875
Hydrophobic surface: 474.581	Hydrophilic surface: 175.771

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.