MMsINC Database Search


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MMsINC code: MMs00279520

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCO)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-13-12-15(4-5-16(13)24-2)25(22,23)19-9-6-14(7-10-19)17(21)18-8-3-11-20/h4-5,12,14,20H,3,6-11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3543 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -1.98995	SlogP: 0.90292	Reactive groups: 0

Topological Properties
Globularity: 0.0433528	Sterimol/B1: 2.13524	Sterimol/B2: 4.01292	Sterimol/B3: 4.42188
Sterimol/B4: 7.19135	Sterimol/L: 20.9958

Surface and Volume Properties
Accessible surface: 644.93	Positive charged surface: 470.783	Negative charged surface: 174.147	Volume: 343.875
Hydrophobic surface: 494.053	Hydrophilic surface: 150.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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.