MMsINC Database Search


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MMsINC code: MMs01976548

Type: Neutral
Formula: C₁₇H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC2CCCCC2)cc1

InChI:

InChI=1/C17H26N2O2S/c20-22(21,19-13-5-2-6-14-19)17-11-9-16(10-12-17)18-15-7-3-1-4-8-15/h9-12,15,18H,1-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9924 kcal/mol

Physical Properties
Molecular Weight: 322.473 g/mol	logS: -3.32019	SlogP: 3.6058	Reactive groups: 0

Topological Properties
Globularity: 0.0577819	Sterimol/B1: 2.2845	Sterimol/B2: 2.99843	Sterimol/B3: 4.81163
Sterimol/B4: 6.55458	Sterimol/L: 17.0571

Surface and Volume Properties
Accessible surface: 568.276	Positive charged surface: 406.172	Negative charged surface: 162.104	Volume: 317.25
Hydrophobic surface: 499.701	Hydrophilic surface: 68.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.