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MMsINC code: MMs02549963

Type: Neutral
Formula: C₁₆H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(N2CCNCC2)cc1

InChI:

InChI=1/C16H25N3O2S/c20-22(21,19-11-3-1-2-4-12-19)16-7-5-15(6-8-16)18-13-9-17-10-14-18/h5-8,17H,1-4,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.241 kcal/mol

Physical Properties
Molecular Weight: 323.461 g/mol	logS: -2.09755	SlogP: 1.6609	Reactive groups: 0

Topological Properties
Globularity: 0.0628749	Sterimol/B1: 2.71584	Sterimol/B2: 3.14524	Sterimol/B3: 4.39658
Sterimol/B4: 5.14261	Sterimol/L: 16.5546

Surface and Volume Properties
Accessible surface: 545.582	Positive charged surface: 403.358	Negative charged surface: 142.224	Volume: 307.25
Hydrophobic surface: 454.689	Hydrophilic surface: 90.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02549964
OAKWOOD-ZINC04245552